(3S)-4-[[3-[[[2-[2-acetamidoethyl(propyl)amino]acetyl]amino]methyl]phenyl]methylamino]-3-[[(2S)-2-[[(R)-[(4R,7S,13S,16S,19S,22R)-22-[[(2S)-1-[(2S)-2-[[2-[bis(2-formamidoethyl)amino]acetyl]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-hexazacyclotricos-4-yl]-hydroxymethyl]amino]-3-(4-phenylphenyl)propanoyl]amino]-4-oxobutanoic acid

C89H120N18O23S2 — CID 58601934

About (3S)-4-[[3-[[[2-[2-acetamidoethyl(propyl)amino]acetyl]amino]methyl]phenyl]methylamino]-3-[[(2S)-2-[[(R)-[(4R,7S,13S,16S,19S,22R)-22-[[(2S)-1-[(2S)-2-[[2-[bis(2-formamidoethyl)amino]acetyl]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-hexazacyclotricos-4-yl]-hydroxymethyl]amino]-3-(4-phenylphenyl)propanoyl]amino]-4-oxobutanoic acid

(3S)-4-[[3-[[[2-[2-acetamidoethyl(propyl)amino]acetyl]amino]methyl]phenyl]methylamino]-3-[[(2S)-2-[[(R)-[(4R,7S,13S,16S,19S,22R)-22-[[(2S)-1-[(2S)-2-[[2-[bis(2-formamidoethyl)amino]acetyl]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-hexazacyclotricos-4-yl]-hydroxymethyl]amino]-3-(4-phenylphenyl)propanoyl]amino]-4-oxobutanoic acid (PubChem CID 58601934) has the molecular formula C89H120N18O23S2 and a molecular weight of 1874.18 g/mol. Its IUPAC name is (3S)-4-[[3-[[[2-[2-acetamidoethyl(propyl)amino]acetyl]amino]methyl]phenyl]methylamino]-3-[[(2S)-2-[[(R)-[(4R,7S,13S,16S,19S,22R)-22-[[(2S)-1-[(2S)-2-[[2-[bis(2-formamidoethyl)amino]acetyl]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-hexazacyclotricos-4-yl]-hydroxymethyl]amino]-3-(4-phenylphenyl)propanoyl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (3S)-4-[[3-[[[2-[2-acetamidoethyl(propyl)amino]acetyl]amino]methyl]phenyl]methylamino]-3-[[(2S)-2-[[(R)-[(4R,7S,13S,16S,19S,22R)-22-[[(2S)-1-[(2S)-2-[[2-[bis(2-formamidoethyl)amino]acetyl]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-hexazacyclotricos-4-yl]-hydroxymethyl]amino]-3-(4-phenylphenyl)propanoyl]amino]-4-oxobutanoic acid
• PubChem CID: 58601934
• Molecular Formula: C89H120N18O23S2
• Molecular Weight: 1874.18 g/mol
• Exact Mass: 1872.82
• IUPAC Name: (3S)-4-[[3-[[[2-[2-acetamidoethyl(propyl)amino]acetyl]amino]methyl]phenyl]methylamino]-3-[[(2S)-2-[[(R)-[(4R,7S,13S,16S,19S,22R)-22-[[(2S)-1-[(2S)-2-[[2-[bis(2-formamidoethyl)amino]acetyl]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-hexazacyclotricos-4-yl]-hydroxymethyl]amino]-3-(4-phenylphenyl)propanoyl]amino]-4-oxobutanoic acid
• SMILES: CCCN(CCNC(C)=O)CC(=O)NCc1cccc(CNC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccc(-c3ccccc3)cc2)N[C@H](O)[C@@H]2CSSC[C@H](NC(=O)[C@@H]3CCCN3C(=O)[C@H](CC(C)C)NC(=O)CN(CCNC=O)CCNC=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)NCC(=O)N[C@@H](C(C)O)C(=O)N2)c1
• InChI: InChI=1S/C89H120N18O23S2/c1-6-32-105(36-31-92-55(5)111)47-75(115)93-44-59-12-10-13-60(38-59)45-94-81(122)68(42-77(117)118)100-83(124)67(40-56-17-23-62(24-18-56)61-14-8-7-9-15-61)99-86(127)72-50-132-131-49-71(102-87(128)73-16-11-33-107(73)89(130)70(37-53(2)3)96-76(116)48-106(34-29-90-51-108)35-30-91-52-109)85(126)101-69(43-78(119)120)84(125)98-66(41-58-21-27-64(113)28-22-58)82(123)97-65(39-57-19-25-63(112)26-20-57)80(121)95-46-74(114)104-79(54(4)110)88(129)103-72/h7-10,12-15,17-28,38,51-54,65-73,79,86,99,110,112-113,127H,6,11,16,29-37,39-50H2,1-5H3,(H,90,108)(H,91,109)(H,92,111)(H,93,115)(H,94,122)(H,95,121)(H,96,116)(H,97,123)(H,98,125)(H,100,124)(H,101,126)(H,102,128)(H,103,129)(H,104,114)(H,117,118)(H,119,120)/t54?,65-,66-,67-,68-,69-,70-,71-,72-,73-,79-,86+/m0/s1
• InChIKey: JORRKGDJTGEBHK-UYDIPKJGSA-N
• XLogP: -2.60
• TPSA: 601.74 Ų
• H-Bond Donors: 21
• H-Bond Acceptors: 26
• Rotatable Bonds: 45
• Heavy Atoms: 132
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1874.18
LogP ≤ 5	-2.60
H-Bond Donors ≤ 5	21
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S)-4-[[3-[[[2-[2-acetamidoethyl(propyl)amino]acetyl]amino]methyl]phenyl]methylamino]-3-[[(2S)-2-[[(R)-[(4R,7S,13S,16S,19S,22R)-22-[[(2S)-1-[(2S)-2-[[2-[bis(2-formamidoethyl)amino]acetyl]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-hexazacyclotricos-4-yl]-hydroxymethyl]amino]-3-(4-phenylphenyl)propanoyl]amino]-4-oxobutanoic acid?

The IUPAC name of (3S)-4-[[3-[[[2-[2-acetamidoethyl(propyl)amino]acetyl]amino]methyl]phenyl]methylamino]-3-[[(2S)-2-[[(R)-[(4R,7S,13S,16S,19S,22R)-22-[[(2S)-1-[(2S)-2-[[2-[bis(2-formamidoethyl)amino]acetyl]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-hexazacyclotricos-4-yl]-hydroxymethyl]amino]-3-(4-phenylphenyl)propanoyl]amino]-4-oxobutanoic acid (CID 58601934) is (3S)-4-[[3-[[[2-[2-acetamidoethyl(propyl)amino]acetyl]amino]methyl]phenyl]methylamino]-3-[[(2S)-2-[[(R)-[(4R,7S,13S,16S,19S,22R)-22-[[(2S)-1-[(2S)-2-[[2-[bis(2-formamidoethyl)amino]acetyl]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-hexazacyclotricos-4-yl]-hydroxymethyl]amino]-3-(4-phenylphenyl)propanoyl]amino]-4-oxobutanoic acid.

What is the SMILES notation for (3S)-4-[[3-[[[2-[2-acetamidoethyl(propyl)amino]acetyl]amino]methyl]phenyl]methylamino]-3-[[(2S)-2-[[(R)-[(4R,7S,13S,16S,19S,22R)-22-[[(2S)-1-[(2S)-2-[[2-[bis(2-formamidoethyl)amino]acetyl]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-hexazacyclotricos-4-yl]-hydroxymethyl]amino]-3-(4-phenylphenyl)propanoyl]amino]-4-oxobutanoic acid?

The canonical SMILES for (3S)-4-[[3-[[[2-[2-acetamidoethyl(propyl)amino]acetyl]amino]methyl]phenyl]methylamino]-3-[[(2S)-2-[[(R)-[(4R,7S,13S,16S,19S,22R)-22-[[(2S)-1-[(2S)-2-[[2-[bis(2-formamidoethyl)amino]acetyl]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-hexazacyclotricos-4-yl]-hydroxymethyl]amino]-3-(4-phenylphenyl)propanoyl]amino]-4-oxobutanoic acid is CCCN(CCNC(C)=O)CC(=O)NCc1cccc(CNC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccc(-c3ccccc3)cc2)N[C@H](O)[C@@H]2CSSC[C@H](NC(=O)[C@@H]3CCCN3C(=O)[C@H](CC(C)C)NC(=O)CN(CCNC=O)CCNC=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)NCC(=O)N[C@@H](C(C)O)C(=O)N2)c1.

What is the InChIKey of (3S)-4-[[3-[[[2-[2-acetamidoethyl(propyl)amino]acetyl]amino]methyl]phenyl]methylamino]-3-[[(2S)-2-[[(R)-[(4R,7S,13S,16S,19S,22R)-22-[[(2S)-1-[(2S)-2-[[2-[bis(2-formamidoethyl)amino]acetyl]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-hexazacyclotricos-4-yl]-hydroxymethyl]amino]-3-(4-phenylphenyl)propanoyl]amino]-4-oxobutanoic acid?

The InChIKey is JORRKGDJTGEBHK-UYDIPKJGSA-N. The full InChI is InChI=1S/C89H120N18O23S2/c1-6-32-105(36-31-92-55(5)111)47-75(115)93-44-59-12-10-13-60(38-59)45-94-81(122)68(42-77(117)118)100-83(124)67(40-56-17-23-62(24-18-56)61-14-8-7-9-15-61)99-86(127)72-50-132-131-49-71(102-87(128)73-16-11-33-107(73)89(130)70(37-53(2)3)96-76(116)48-106(34-29-90-51-108)35-30-91-52-109)85(126)101-69(43-78(119)120)84(125)98-66(41-58-21-27-64(113)28-22-58)82(123)97-65(39-57-19-25-63(112)26-20-57)80(121)95-46-74(114)104-79(54(4)110)88(129)103-72/h7-10,12-15,17-28,38,51-54,65-73,79,86,99,110,112-113,127H,6,11,16,29-37,39-50H2,1-5H3,(H,90,108)(H,91,109)(H,92,111)(H,93,115)(H,94,122)(H,95,121)(H,96,116)(H,97,123)(H,98,125)(H,100,124)(H,101,126)(H,102,128)(H,103,129)(H,104,114)(H,117,118)(H,119,120)/t54?,65-,66-,67-,68-,69-,70-,71-,72-,73-,79-,86+/m0/s1.

What are the key properties of (3S)-4-[[3-[[[2-[2-acetamidoethyl(propyl)amino]acetyl]amino]methyl]phenyl]methylamino]-3-[[(2S)-2-[[(R)-[(4R,7S,13S,16S,19S,22R)-22-[[(2S)-1-[(2S)-2-[[2-[bis(2-formamidoethyl)amino]acetyl]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-hexazacyclotricos-4-yl]-hydroxymethyl]amino]-3-(4-phenylphenyl)propanoyl]amino]-4-oxobutanoic acid?

(3S)-4-[[3-[[[2-[2-acetamidoethyl(propyl)amino]acetyl]amino]methyl]phenyl]methylamino]-3-[[(2S)-2-[[(R)-[(4R,7S,13S,16S,19S,22R)-22-[[(2S)-1-[(2S)-2-[[2-[bis(2-formamidoethyl)amino]acetyl]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-hexazacyclotricos-4-yl]-hydroxymethyl]amino]-3-(4-phenylphenyl)propanoyl]amino]-4-oxobutanoic acid has a molecular weight of 1874.18 g/mol, XLogP of -2.60, 45 rotatable bonds, 21 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-4-[[3-[[[2-[2-acetamidoethyl(propyl)amino]acetyl]amino]methyl]phenyl]methylamino]-3-[[(2S)-2-[[(R)-[(4R,7S,13S,16S,19S,22R)-22-[[(2S)-1-[(2S)-2-[[2-[bis(2-formamidoethyl)amino]acetyl]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-hexazacyclotricos-4-yl]-hydroxymethyl]amino]-3-(4-phenylphenyl)propanoyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 58601934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).