(3S)-4-[[3-[[[2-[bis[2-(methylamino)ethyl]amino]acetyl]amino]methyl]phenyl]methylamino]-3-[[(2S)-2-[[(4R,7S,13S,16S,19S,22R)-22-[[(2S)-1-[(2S)-2-[[3-[bis[2-(methylamino)ethyl]amino]-2-oxopropyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-19-(carboxymethyl)-7-(1-hydroxyethyl)-13,16-bis[(4-hydroxyphenyl)methyl]-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricosane-4-carbonyl]amino]-3-(4-phenylphenyl)propanoyl]amino]-4-oxobutanoic acid

C89H125N19O20S2 — CID 58601859

About (3S)-4-[[3-[[[2-[bis[2-(methylamino)ethyl]amino]acetyl]amino]methyl]phenyl]methylamino]-3-[[(2S)-2-[[(4R,7S,13S,16S,19S,22R)-22-[[(2S)-1-[(2S)-2-[[3-[bis[2-(methylamino)ethyl]amino]-2-oxopropyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-19-(carboxymethyl)-7-(1-hydroxyethyl)-13,16-bis[(4-hydroxyphenyl)methyl]-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricosane-4-carbonyl]amino]-3-(4-phenylphenyl)propanoyl]amino]-4-oxobutanoic acid

(3S)-4-[[3-[[[2-[bis[2-(methylamino)ethyl]amino]acetyl]amino]methyl]phenyl]methylamino]-3-[[(2S)-2-[[(4R,7S,13S,16S,19S,22R)-22-[[(2S)-1-[(2S)-2-[[3-[bis[2-(methylamino)ethyl]amino]-2-oxopropyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-19-(carboxymethyl)-7-(1-hydroxyethyl)-13,16-bis[(4-hydroxyphenyl)methyl]-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricosane-4-carbonyl]amino]-3-(4-phenylphenyl)propanoyl]amino]-4-oxobutanoic acid (PubChem CID 58601859) has the molecular formula C89H125N19O20S2 and a molecular weight of 1845.23 g/mol. Its IUPAC name is (3S)-4-[[3-[[[2-[bis[2-(methylamino)ethyl]amino]acetyl]amino]methyl]phenyl]methylamino]-3-[[(2S)-2-[[(4R,7S,13S,16S,19S,22R)-22-[[(2S)-1-[(2S)-2-[[3-[bis[2-(methylamino)ethyl]amino]-2-oxopropyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-19-(carboxymethyl)-7-(1-hydroxyethyl)-13,16-bis[(4-hydroxyphenyl)methyl]-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricosane-4-carbonyl]amino]-3-(4-phenylphenyl)propanoyl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (3S)-4-[[3-[[[2-[bis[2-(methylamino)ethyl]amino]acetyl]amino]methyl]phenyl]methylamino]-3-[[(2S)-2-[[(4R,7S,13S,16S,19S,22R)-22-[[(2S)-1-[(2S)-2-[[3-[bis[2-(methylamino)ethyl]amino]-2-oxopropyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-19-(carboxymethyl)-7-(1-hydroxyethyl)-13,16-bis[(4-hydroxyphenyl)methyl]-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricosane-4-carbonyl]amino]-3-(4-phenylphenyl)propanoyl]amino]-4-oxobutanoic acid
• PubChem CID: 58601859
• Molecular Formula: C89H125N19O20S2
• Molecular Weight: 1845.23 g/mol
• Exact Mass: 1843.88
• IUPAC Name: (3S)-4-[[3-[[[2-[bis[2-(methylamino)ethyl]amino]acetyl]amino]methyl]phenyl]methylamino]-3-[[(2S)-2-[[(4R,7S,13S,16S,19S,22R)-22-[[(2S)-1-[(2S)-2-[[3-[bis[2-(methylamino)ethyl]amino]-2-oxopropyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-19-(carboxymethyl)-7-(1-hydroxyethyl)-13,16-bis[(4-hydroxyphenyl)methyl]-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricosane-4-carbonyl]amino]-3-(4-phenylphenyl)propanoyl]amino]-4-oxobutanoic acid
• SMILES: CNCCN(CCNC)CC(=O)CN[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@H]1CSSC[C@@H](C(=O)N[C@@H](Cc2ccc(-c3ccccc3)cc2)C(=O)N[C@@H](CC(=O)O)C(=O)NCc2cccc(CNC(=O)CN(CCNC)CCNC)c2)NC(=O)[C@H](C(C)O)NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(=O)O)NC1=O
• InChI: InChI=1S/C89H125N19O20S2/c1-54(2)39-71(94-48-65(112)50-106(35-30-90-4)36-31-91-5)89(128)108-34-12-17-74(108)87(126)103-72-52-129-130-53-73(104-88(127)79(55(3)109)105-75(113)49-97-80(119)66(41-57-20-26-63(110)27-21-57)98-82(121)67(43-58-22-28-64(111)29-23-58)99-84(123)70(45-78(117)118)102-85(72)124)86(125)100-68(42-56-18-24-62(25-19-56)61-15-9-8-10-16-61)83(122)101-69(44-77(115)116)81(120)96-47-60-14-11-13-59(40-60)46-95-76(114)51-107(37-32-92-6)38-33-93-7/h8-11,13-16,18-29,40,54-55,66-74,79,90-94,109-111H,12,17,30-39,41-53H2,1-7H3,(H,95,114)(H,96,120)(H,97,119)(H,98,121)(H,99,123)(H,100,125)(H,101,122)(H,102,124)(H,103,126)(H,104,127)(H,105,113)(H,115,116)(H,117,118)/t55?,66-,67-,68-,69-,70-,71-,72-,73-,74-,79-/m0/s1
• InChIKey: GWMQYXFMARBCDU-GJGCBHCISA-N
• XLogP: -2.51
• TPSA: 559.40 Ų
• H-Bond Donors: 21
• H-Bond Acceptors: 27
• Rotatable Bonds: 45
• Heavy Atoms: 130
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1845.23
LogP ≤ 5	-2.51
H-Bond Donors ≤ 5	21
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'disulphide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S)-4-[[3-[[[2-[bis[2-(methylamino)ethyl]amino]acetyl]amino]methyl]phenyl]methylamino]-3-[[(2S)-2-[[(4R,7S,13S,16S,19S,22R)-22-[[(2S)-1-[(2S)-2-[[3-[bis[2-(methylamino)ethyl]amino]-2-oxopropyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-19-(carboxymethyl)-7-(1-hydroxyethyl)-13,16-bis[(4-hydroxyphenyl)methyl]-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricosane-4-carbonyl]amino]-3-(4-phenylphenyl)propanoyl]amino]-4-oxobutanoic acid?

The IUPAC name of (3S)-4-[[3-[[[2-[bis[2-(methylamino)ethyl]amino]acetyl]amino]methyl]phenyl]methylamino]-3-[[(2S)-2-[[(4R,7S,13S,16S,19S,22R)-22-[[(2S)-1-[(2S)-2-[[3-[bis[2-(methylamino)ethyl]amino]-2-oxopropyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-19-(carboxymethyl)-7-(1-hydroxyethyl)-13,16-bis[(4-hydroxyphenyl)methyl]-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricosane-4-carbonyl]amino]-3-(4-phenylphenyl)propanoyl]amino]-4-oxobutanoic acid (CID 58601859) is (3S)-4-[[3-[[[2-[bis[2-(methylamino)ethyl]amino]acetyl]amino]methyl]phenyl]methylamino]-3-[[(2S)-2-[[(4R,7S,13S,16S,19S,22R)-22-[[(2S)-1-[(2S)-2-[[3-[bis[2-(methylamino)ethyl]amino]-2-oxopropyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-19-(carboxymethyl)-7-(1-hydroxyethyl)-13,16-bis[(4-hydroxyphenyl)methyl]-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricosane-4-carbonyl]amino]-3-(4-phenylphenyl)propanoyl]amino]-4-oxobutanoic acid.

What is the SMILES notation for (3S)-4-[[3-[[[2-[bis[2-(methylamino)ethyl]amino]acetyl]amino]methyl]phenyl]methylamino]-3-[[(2S)-2-[[(4R,7S,13S,16S,19S,22R)-22-[[(2S)-1-[(2S)-2-[[3-[bis[2-(methylamino)ethyl]amino]-2-oxopropyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-19-(carboxymethyl)-7-(1-hydroxyethyl)-13,16-bis[(4-hydroxyphenyl)methyl]-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricosane-4-carbonyl]amino]-3-(4-phenylphenyl)propanoyl]amino]-4-oxobutanoic acid?

The canonical SMILES for (3S)-4-[[3-[[[2-[bis[2-(methylamino)ethyl]amino]acetyl]amino]methyl]phenyl]methylamino]-3-[[(2S)-2-[[(4R,7S,13S,16S,19S,22R)-22-[[(2S)-1-[(2S)-2-[[3-[bis[2-(methylamino)ethyl]amino]-2-oxopropyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-19-(carboxymethyl)-7-(1-hydroxyethyl)-13,16-bis[(4-hydroxyphenyl)methyl]-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricosane-4-carbonyl]amino]-3-(4-phenylphenyl)propanoyl]amino]-4-oxobutanoic acid is CNCCN(CCNC)CC(=O)CN[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@H]1CSSC[C@@H](C(=O)N[C@@H](Cc2ccc(-c3ccccc3)cc2)C(=O)N[C@@H](CC(=O)O)C(=O)NCc2cccc(CNC(=O)CN(CCNC)CCNC)c2)NC(=O)[C@H](C(C)O)NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(=O)O)NC1=O.

What is the InChIKey of (3S)-4-[[3-[[[2-[bis[2-(methylamino)ethyl]amino]acetyl]amino]methyl]phenyl]methylamino]-3-[[(2S)-2-[[(4R,7S,13S,16S,19S,22R)-22-[[(2S)-1-[(2S)-2-[[3-[bis[2-(methylamino)ethyl]amino]-2-oxopropyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-19-(carboxymethyl)-7-(1-hydroxyethyl)-13,16-bis[(4-hydroxyphenyl)methyl]-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricosane-4-carbonyl]amino]-3-(4-phenylphenyl)propanoyl]amino]-4-oxobutanoic acid?

The InChIKey is GWMQYXFMARBCDU-GJGCBHCISA-N. The full InChI is InChI=1S/C89H125N19O20S2/c1-54(2)39-71(94-48-65(112)50-106(35-30-90-4)36-31-91-5)89(128)108-34-12-17-74(108)87(126)103-72-52-129-130-53-73(104-88(127)79(55(3)109)105-75(113)49-97-80(119)66(41-57-20-26-63(110)27-21-57)98-82(121)67(43-58-22-28-64(111)29-23-58)99-84(123)70(45-78(117)118)102-85(72)124)86(125)100-68(42-56-18-24-62(25-19-56)61-15-9-8-10-16-61)83(122)101-69(44-77(115)116)81(120)96-47-60-14-11-13-59(40-60)46-95-76(114)51-107(37-32-92-6)38-33-93-7/h8-11,13-16,18-29,40,54-55,66-74,79,90-94,109-111H,12,17,30-39,41-53H2,1-7H3,(H,95,114)(H,96,120)(H,97,119)(H,98,121)(H,99,123)(H,100,125)(H,101,122)(H,102,124)(H,103,126)(H,104,127)(H,105,113)(H,115,116)(H,117,118)/t55?,66-,67-,68-,69-,70-,71-,72-,73-,74-,79-/m0/s1.

What are the key properties of (3S)-4-[[3-[[[2-[bis[2-(methylamino)ethyl]amino]acetyl]amino]methyl]phenyl]methylamino]-3-[[(2S)-2-[[(4R,7S,13S,16S,19S,22R)-22-[[(2S)-1-[(2S)-2-[[3-[bis[2-(methylamino)ethyl]amino]-2-oxopropyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-19-(carboxymethyl)-7-(1-hydroxyethyl)-13,16-bis[(4-hydroxyphenyl)methyl]-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricosane-4-carbonyl]amino]-3-(4-phenylphenyl)propanoyl]amino]-4-oxobutanoic acid?

(3S)-4-[[3-[[[2-[bis[2-(methylamino)ethyl]amino]acetyl]amino]methyl]phenyl]methylamino]-3-[[(2S)-2-[[(4R,7S,13S,16S,19S,22R)-22-[[(2S)-1-[(2S)-2-[[3-[bis[2-(methylamino)ethyl]amino]-2-oxopropyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-19-(carboxymethyl)-7-(1-hydroxyethyl)-13,16-bis[(4-hydroxyphenyl)methyl]-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricosane-4-carbonyl]amino]-3-(4-phenylphenyl)propanoyl]amino]-4-oxobutanoic acid has a molecular weight of 1845.23 g/mol, XLogP of -2.51, 45 rotatable bonds, 21 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-4-[[3-[[[2-[bis[2-(methylamino)ethyl]amino]acetyl]amino]methyl]phenyl]methylamino]-3-[[(2S)-2-[[(4R,7S,13S,16S,19S,22R)-22-[[(2S)-1-[(2S)-2-[[3-[bis[2-(methylamino)ethyl]amino]-2-oxopropyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-19-(carboxymethyl)-7-(1-hydroxyethyl)-13,16-bis[(4-hydroxyphenyl)methyl]-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricosane-4-carbonyl]amino]-3-(4-phenylphenyl)propanoyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 58601859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).