(4S)-5-amino-4-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-4-carboxy-2-[[(2R)-3-carboxy-2-[(4-chlorophenyl)sulfonylamino]propanoyl]amino]butanoyl]amino]acetyl]amino]-3-(3-fluorophenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoic acid

C42H46ClFN8O14S — CID 138538904

About (4S)-5-amino-4-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-4-carboxy-2-[[(2R)-3-carboxy-2-[(4-chlorophenyl)sulfonylamino]propanoyl]amino]butanoyl]amino]acetyl]amino]-3-(3-fluorophenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoic acid

(4S)-5-amino-4-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-4-carboxy-2-[[(2R)-3-carboxy-2-[(4-chlorophenyl)sulfonylamino]propanoyl]amino]butanoyl]amino]acetyl]amino]-3-(3-fluorophenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoic acid (PubChem CID 138538904) has the molecular formula C42H46ClFN8O14S and a molecular weight of 973.39 g/mol. Its IUPAC name is (4S)-5-amino-4-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-4-carboxy-2-[[(2R)-3-carboxy-2-[(4-chlorophenyl)sulfonylamino]propanoyl]amino]butanoyl]amino]acetyl]amino]-3-(3-fluorophenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (4S)-5-amino-4-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-4-carboxy-2-[[(2R)-3-carboxy-2-[(4-chlorophenyl)sulfonylamino]propanoyl]amino]butanoyl]amino]acetyl]amino]-3-(3-fluorophenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoic acid
• PubChem CID: 138538904
• Molecular Formula: C42H46ClFN8O14S
• Molecular Weight: 973.39 g/mol
• Exact Mass: 972.25
• IUPAC Name: (4S)-5-amino-4-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-4-carboxy-2-[[(2R)-3-carboxy-2-[(4-chlorophenyl)sulfonylamino]propanoyl]amino]butanoyl]amino]acetyl]amino]-3-(3-fluorophenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoic acid
• SMILES: NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1cccc(F)c1)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](CC(=O)O)NS(=O)(=O)c1ccc(Cl)cc1
• InChI: InChI=1S/C42H46ClFN8O14S/c43-24-8-10-26(11-9-24)67(65,66)52-33(19-37(58)59)42(64)50-30(13-15-36(56)57)39(61)47-21-34(53)48-31(17-22-4-3-5-25(44)16-22)40(62)51-32(18-23-20-46-28-7-2-1-6-27(23)28)41(63)49-29(38(45)60)12-14-35(54)55/h1-11,16,20,29-33,46,52H,12-15,17-19,21H2,(H2,45,60)(H,47,61)(H,48,53)(H,49,63)(H,50,64)(H,51,62)(H,54,55)(H,56,57)(H,58,59)/t29-,30-,31-,32-,33+/m0/s1
• InChIKey: HQWPLEKVDVUMPB-PMUGGPHNSA-N
• XLogP: -0.16
• TPSA: 362.45 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 11
• Rotatable Bonds: 26
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	973.39
LogP ≤ 5	-0.16
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (4S)-5-amino-4-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-4-carboxy-2-[[(2R)-3-carboxy-2-[(4-chlorophenyl)sulfonylamino]propanoyl]amino]butanoyl]amino]acetyl]amino]-3-(3-fluorophenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoic acid?

The IUPAC name of (4S)-5-amino-4-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-4-carboxy-2-[[(2R)-3-carboxy-2-[(4-chlorophenyl)sulfonylamino]propanoyl]amino]butanoyl]amino]acetyl]amino]-3-(3-fluorophenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoic acid (CID 138538904) is (4S)-5-amino-4-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-4-carboxy-2-[[(2R)-3-carboxy-2-[(4-chlorophenyl)sulfonylamino]propanoyl]amino]butanoyl]amino]acetyl]amino]-3-(3-fluorophenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoic acid.

What is the SMILES notation for (4S)-5-amino-4-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-4-carboxy-2-[[(2R)-3-carboxy-2-[(4-chlorophenyl)sulfonylamino]propanoyl]amino]butanoyl]amino]acetyl]amino]-3-(3-fluorophenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoic acid?

The canonical SMILES for (4S)-5-amino-4-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-4-carboxy-2-[[(2R)-3-carboxy-2-[(4-chlorophenyl)sulfonylamino]propanoyl]amino]butanoyl]amino]acetyl]amino]-3-(3-fluorophenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoic acid is NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1cccc(F)c1)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](CC(=O)O)NS(=O)(=O)c1ccc(Cl)cc1.

What is the InChIKey of (4S)-5-amino-4-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-4-carboxy-2-[[(2R)-3-carboxy-2-[(4-chlorophenyl)sulfonylamino]propanoyl]amino]butanoyl]amino]acetyl]amino]-3-(3-fluorophenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoic acid?

The InChIKey is HQWPLEKVDVUMPB-PMUGGPHNSA-N. The full InChI is InChI=1S/C42H46ClFN8O14S/c43-24-8-10-26(11-9-24)67(65,66)52-33(19-37(58)59)42(64)50-30(13-15-36(56)57)39(61)47-21-34(53)48-31(17-22-4-3-5-25(44)16-22)40(62)51-32(18-23-20-46-28-7-2-1-6-27(23)28)41(63)49-29(38(45)60)12-14-35(54)55/h1-11,16,20,29-33,46,52H,12-15,17-19,21H2,(H2,45,60)(H,47,61)(H,48,53)(H,49,63)(H,50,64)(H,51,62)(H,54,55)(H,56,57)(H,58,59)/t29-,30-,31-,32-,33+/m0/s1.

What are the key properties of (4S)-5-amino-4-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-4-carboxy-2-[[(2R)-3-carboxy-2-[(4-chlorophenyl)sulfonylamino]propanoyl]amino]butanoyl]amino]acetyl]amino]-3-(3-fluorophenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoic acid?

(4S)-5-amino-4-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-4-carboxy-2-[[(2R)-3-carboxy-2-[(4-chlorophenyl)sulfonylamino]propanoyl]amino]butanoyl]amino]acetyl]amino]-3-(3-fluorophenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoic acid has a molecular weight of 973.39 g/mol, XLogP of -0.16, 26 rotatable bonds, 11 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-5-amino-4-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-4-carboxy-2-[[(2R)-3-carboxy-2-[(4-chlorophenyl)sulfonylamino]propanoyl]amino]butanoyl]amino]acetyl]amino]-3-(3-fluorophenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 138538904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).