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

C42H45Br2FN8O14S — CID 89349094

About (4S)-5-amino-4-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-4-carboxy-2-[[(2R)-3-carboxy-2-[(2,4-dibromophenyl)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-[(2,4-dibromophenyl)sulfonylamino]propanoyl]amino]butanoyl]amino]acetyl]amino]-3-(3-fluorophenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoic acid (PubChem CID 89349094) has the molecular formula C42H45Br2FN8O14S and a molecular weight of 1096.74 g/mol. Its IUPAC name is (4S)-5-amino-4-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-4-carboxy-2-[[(2R)-3-carboxy-2-[(2,4-dibromophenyl)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-[(2,4-dibromophenyl)sulfonylamino]propanoyl]amino]butanoyl]amino]acetyl]amino]-3-(3-fluorophenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoic acid
• PubChem CID: 89349094
• Molecular Formula: C42H45Br2FN8O14S
• Molecular Weight: 1096.74 g/mol
• Exact Mass: 1094.11
• IUPAC Name: (4S)-5-amino-4-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-4-carboxy-2-[[(2R)-3-carboxy-2-[(2,4-dibromophenyl)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(Br)cc1Br
• InChI: InChI=1S/C42H45Br2FN8O14S/c43-23-8-11-33(26(44)17-23)68(66,67)53-32(18-37(59)60)42(65)51-29(10-13-36(57)58)39(62)48-20-34(54)49-30(15-21-4-3-5-24(45)14-21)40(63)52-31(16-22-19-47-27-7-2-1-6-25(22)27)41(64)50-28(38(46)61)9-12-35(55)56/h1-8,11,14,17,19,28-32,47,53H,9-10,12-13,15-16,18,20H2,(H2,46,61)(H,48,62)(H,49,54)(H,50,64)(H,51,65)(H,52,63)(H,55,56)(H,57,58)(H,59,60)/t28-,29-,30-,31-,32+/m0/s1
• InChIKey: RBVGAYZFCUFFMO-QEUNAIBPSA-N
• XLogP: 0.71
• TPSA: 362.45 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 11
• Rotatable Bonds: 26
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1096.74
LogP ≤ 5	0.71
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-[(2,4-dibromophenyl)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-[(2,4-dibromophenyl)sulfonylamino]propanoyl]amino]butanoyl]amino]acetyl]amino]-3-(3-fluorophenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoic acid (CID 89349094) is (4S)-5-amino-4-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-4-carboxy-2-[[(2R)-3-carboxy-2-[(2,4-dibromophenyl)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-[(2,4-dibromophenyl)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-[(2,4-dibromophenyl)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(Br)cc1Br.

What is the InChIKey of (4S)-5-amino-4-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-4-carboxy-2-[[(2R)-3-carboxy-2-[(2,4-dibromophenyl)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 RBVGAYZFCUFFMO-QEUNAIBPSA-N. The full InChI is InChI=1S/C42H45Br2FN8O14S/c43-23-8-11-33(26(44)17-23)68(66,67)53-32(18-37(59)60)42(65)51-29(10-13-36(57)58)39(62)48-20-34(54)49-30(15-21-4-3-5-24(45)14-21)40(63)52-31(16-22-19-47-27-7-2-1-6-25(22)27)41(64)50-28(38(46)61)9-12-35(55)56/h1-8,11,14,17,19,28-32,47,53H,9-10,12-13,15-16,18,20H2,(H2,46,61)(H,48,62)(H,49,54)(H,50,64)(H,51,65)(H,52,63)(H,55,56)(H,57,58)(H,59,60)/t28-,29-,30-,31-,32+/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-[(2,4-dibromophenyl)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-[(2,4-dibromophenyl)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 1096.74 g/mol, XLogP of 0.71, 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-[(2,4-dibromophenyl)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 89349094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).