(4S)-4-[[(2S)-2-[[2-[bis[2-(methylamino)ethyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-[[(3R,8R,11S,17S)-17-[(4-hydroxyphenyl)methyl]-8-methyl-11-(2-methylpropyl)-2,10,13,16,19-pentaoxo-5,6-dithia-1,9,12,15,18-pentazabicyclo[18.3.0]tricosan-3-yl]amino]-5-oxopentanoic acid

C52H76N12O11S2 — CID 58942238

About (4S)-4-[[(2S)-2-[[2-[bis[2-(methylamino)ethyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-[[(3R,8R,11S,17S)-17-[(4-hydroxyphenyl)methyl]-8-methyl-11-(2-methylpropyl)-2,10,13,16,19-pentaoxo-5,6-dithia-1,9,12,15,18-pentazabicyclo[18.3.0]tricosan-3-yl]amino]-5-oxopentanoic acid

(4S)-4-[[(2S)-2-[[2-[bis[2-(methylamino)ethyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-[[(3R,8R,11S,17S)-17-[(4-hydroxyphenyl)methyl]-8-methyl-11-(2-methylpropyl)-2,10,13,16,19-pentaoxo-5,6-dithia-1,9,12,15,18-pentazabicyclo[18.3.0]tricosan-3-yl]amino]-5-oxopentanoic acid (PubChem CID 58942238) has the molecular formula C52H76N12O11S2 and a molecular weight of 1109.39 g/mol. Its IUPAC name is (4S)-4-[[(2S)-2-[[2-[bis[2-(methylamino)ethyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-[[(3R,8R,11S,17S)-17-[(4-hydroxyphenyl)methyl]-8-methyl-11-(2-methylpropyl)-2,10,13,16,19-pentaoxo-5,6-dithia-1,9,12,15,18-pentazabicyclo[18.3.0]tricosan-3-yl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (4S)-4-[[(2S)-2-[[2-[bis[2-(methylamino)ethyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-[[(3R,8R,11S,17S)-17-[(4-hydroxyphenyl)methyl]-8-methyl-11-(2-methylpropyl)-2,10,13,16,19-pentaoxo-5,6-dithia-1,9,12,15,18-pentazabicyclo[18.3.0]tricosan-3-yl]amino]-5-oxopentanoic acid
• PubChem CID: 58942238
• Molecular Formula: C52H76N12O11S2
• Molecular Weight: 1109.39 g/mol
• Exact Mass: 1108.52
• IUPAC Name: (4S)-4-[[(2S)-2-[[2-[bis[2-(methylamino)ethyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-[[(3R,8R,11S,17S)-17-[(4-hydroxyphenyl)methyl]-8-methyl-11-(2-methylpropyl)-2,10,13,16,19-pentaoxo-5,6-dithia-1,9,12,15,18-pentazabicyclo[18.3.0]tricosan-3-yl]amino]-5-oxopentanoic acid
• SMILES: CNCCN(CCNC)CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H]1CSSC[C@@H](C)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)C2CCCN2C1=O
• InChI: InChI=1S/C52H76N12O11S2/c1-31(2)23-39-49(72)57-32(3)29-76-77-30-42(52(75)64-20-8-11-43(64)51(74)61-40(47(70)56-27-44(66)58-39)24-33-12-14-35(65)15-13-33)62-48(71)38(16-17-46(68)69)60-50(73)41(25-34-26-55-37-10-7-6-9-36(34)37)59-45(67)28-63(21-18-53-4)22-19-54-5/h6-7,9-10,12-15,26,31-32,38-43,53-55,65H,8,11,16-25,27-30H2,1-5H3,(H,56,70)(H,57,72)(H,58,66)(H,59,67)(H,60,73)(H,61,74)(H,62,71)(H,68,69)/t32-,38+,39+,40+,41+,42+,43?/m1/s1
• InChIKey: BTXRJHRQTUECFP-AOMRNCEGSA-N
• XLogP: -0.26
• TPSA: 324.63 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 15
• Rotatable Bonds: 22
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1109.39
LogP ≤ 5	-0.26
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[[(2S)-2-[[2-[bis[2-(methylamino)ethyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-[[(3R,8R,11S,17S)-17-[(4-hydroxyphenyl)methyl]-8-methyl-11-(2-methylpropyl)-2,10,13,16,19-pentaoxo-5,6-dithia-1,9,12,15,18-pentazabicyclo[18.3.0]tricosan-3-yl]amino]-5-oxopentanoic acid?

The IUPAC name of (4S)-4-[[(2S)-2-[[2-[bis[2-(methylamino)ethyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-[[(3R,8R,11S,17S)-17-[(4-hydroxyphenyl)methyl]-8-methyl-11-(2-methylpropyl)-2,10,13,16,19-pentaoxo-5,6-dithia-1,9,12,15,18-pentazabicyclo[18.3.0]tricosan-3-yl]amino]-5-oxopentanoic acid (CID 58942238) is (4S)-4-[[(2S)-2-[[2-[bis[2-(methylamino)ethyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-[[(3R,8R,11S,17S)-17-[(4-hydroxyphenyl)methyl]-8-methyl-11-(2-methylpropyl)-2,10,13,16,19-pentaoxo-5,6-dithia-1,9,12,15,18-pentazabicyclo[18.3.0]tricosan-3-yl]amino]-5-oxopentanoic acid.

What is the SMILES notation for (4S)-4-[[(2S)-2-[[2-[bis[2-(methylamino)ethyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-[[(3R,8R,11S,17S)-17-[(4-hydroxyphenyl)methyl]-8-methyl-11-(2-methylpropyl)-2,10,13,16,19-pentaoxo-5,6-dithia-1,9,12,15,18-pentazabicyclo[18.3.0]tricosan-3-yl]amino]-5-oxopentanoic acid?

The canonical SMILES for (4S)-4-[[(2S)-2-[[2-[bis[2-(methylamino)ethyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-[[(3R,8R,11S,17S)-17-[(4-hydroxyphenyl)methyl]-8-methyl-11-(2-methylpropyl)-2,10,13,16,19-pentaoxo-5,6-dithia-1,9,12,15,18-pentazabicyclo[18.3.0]tricosan-3-yl]amino]-5-oxopentanoic acid is CNCCN(CCNC)CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H]1CSSC[C@@H](C)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)C2CCCN2C1=O.

What is the InChIKey of (4S)-4-[[(2S)-2-[[2-[bis[2-(methylamino)ethyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-[[(3R,8R,11S,17S)-17-[(4-hydroxyphenyl)methyl]-8-methyl-11-(2-methylpropyl)-2,10,13,16,19-pentaoxo-5,6-dithia-1,9,12,15,18-pentazabicyclo[18.3.0]tricosan-3-yl]amino]-5-oxopentanoic acid?

The InChIKey is BTXRJHRQTUECFP-AOMRNCEGSA-N. The full InChI is InChI=1S/C52H76N12O11S2/c1-31(2)23-39-49(72)57-32(3)29-76-77-30-42(52(75)64-20-8-11-43(64)51(74)61-40(47(70)56-27-44(66)58-39)24-33-12-14-35(65)15-13-33)62-48(71)38(16-17-46(68)69)60-50(73)41(25-34-26-55-37-10-7-6-9-36(34)37)59-45(67)28-63(21-18-53-4)22-19-54-5/h6-7,9-10,12-15,26,31-32,38-43,53-55,65H,8,11,16-25,27-30H2,1-5H3,(H,56,70)(H,57,72)(H,58,66)(H,59,67)(H,60,73)(H,61,74)(H,62,71)(H,68,69)/t32-,38+,39+,40+,41+,42+,43?/m1/s1.

What are the key properties of (4S)-4-[[(2S)-2-[[2-[bis[2-(methylamino)ethyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-[[(3R,8R,11S,17S)-17-[(4-hydroxyphenyl)methyl]-8-methyl-11-(2-methylpropyl)-2,10,13,16,19-pentaoxo-5,6-dithia-1,9,12,15,18-pentazabicyclo[18.3.0]tricosan-3-yl]amino]-5-oxopentanoic acid?

(4S)-4-[[(2S)-2-[[2-[bis[2-(methylamino)ethyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-[[(3R,8R,11S,17S)-17-[(4-hydroxyphenyl)methyl]-8-methyl-11-(2-methylpropyl)-2,10,13,16,19-pentaoxo-5,6-dithia-1,9,12,15,18-pentazabicyclo[18.3.0]tricosan-3-yl]amino]-5-oxopentanoic acid has a molecular weight of 1109.39 g/mol, XLogP of -0.26, 22 rotatable bonds, 12 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-[[(2S)-2-[[2-[bis[2-(methylamino)ethyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-[[(3R,8R,11S,17S)-17-[(4-hydroxyphenyl)methyl]-8-methyl-11-(2-methylpropyl)-2,10,13,16,19-pentaoxo-5,6-dithia-1,9,12,15,18-pentazabicyclo[18.3.0]tricosan-3-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 58942238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).