5-[[2-azanyl-3-(4-hydroxyphenyl)propanoyl]amino]-6-[[1-[[1-[[3-[4-[bis(2-chloroethyl)amino]phenyl]-1-ethoxy-1-oxidanylidene-propan-2-yl]amino]-5-oxidanyl-1,5-bis(oxidanylidene)pentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxidanylidene-propan-2-yl]amino]-6-oxidanylidene-hexanoic acid

Systemtic Name: 5-[[2-azanyl-3-(4-hydroxyphenyl)propanoyl]amino]-6-[[1-[[1-[[3-[4-[bis(2-chloroethyl)amino]phenyl]-1-ethoxy-1-oxidanylidene-propan-2-yl]amino]-5-oxidanyl-1,5-bis(oxidanylidene)pentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxidanylidene-propan-2-yl]amino]-6-oxidanylidene-hexanoic acid Openeye Name: 5-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-6-[[2-[[1-[[1-[[4-[bis(2-chloroethyl)amino]phenyl]methyl]-2-ethoxy-2-oxo-ethyl]carbamoyl]-4-hydroxy-4-oxo-butyl]amino]-1-[(4-hydroxyphenyl)methyl]-2-oxo-ethyl]amino]-6-oxo-hexanoic acid CAS Name: 5-[[2-amino-3-(4-hydroxyphenyl)-1-oxopropyl]amino]-6-[[1-[[1-[[3-[4-[bis(2-chloroethyl)amino]phenyl]-1-ethoxy-1-oxopropan-2-yl]amino]-5-hydroxy-1,5-dioxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-6-oxohexanoic acid IUPAC Name: 5-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-6-[[1-[[1-[[3-[4-[bis(2-chloroethyl)amino]phenyl]-1-ethoxy-1-oxopropan-2-yl]amino]-5-hydroxy-1,5-dioxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-6-oxohexanoic acid Traditional Name: 6-[[2-[[1-[[1-[4-[bis(2-chloroethyl)amino]benzyl]-2-ethoxy-2-keto-ethyl]carbamoyl]-4-hydroxy-4-keto-butyl]amino]-1-(4-hydroxybenzyl)-2-keto-ethyl]amino]-6-keto-5-(tyrosylamino)hexanoic acid Formula: C44H56Cl2N6O12 MolecularWeight: 931.85444

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C(CC1=CC=C(C=C1)N(CCCl)CCCl)NC(=O)C(CCC(=O)O)NC(=O)C(CC2=CC=C(C=C2)O)NC(=O)C(CCCC(=O)O)NC(=O)C(CC3=CC=C(C=C3)O)N

Isomeric SMILES

CCOC(=O)C(CC1=CC=C(C=C1)N(CCCl)CCCl)NC(=O)C(CCC(=O)O)NC(=O)C(CC2=CC=C(C=C2)O)NC(=O)C(CCCC(=O)O)NC(=O)C(CC3=CC=C(C=C3)O)N

InChI

InChI=1S/C44H56Cl2N6O12/c1-2-64-44(63)37(26-28-6-12-30(13-7-28)52(22-20-45)23-21-46)51-42(61)35(18-19-39(57)58)49-43(62)36(25-29-10-16-32(54)17-11-29)50-41(60)34(4-3-5-38(55)56)48-40(59)33(47)24-27-8-14-31(53)15-9-27/h6-17,33-37,53-54H,2-5,18-26,47H2,1H3,(H,48,59)(H,49,62)(H,50,60)(H,51,61)(H,55,56)(H,57,58)