(4S)-4-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-[[(2S)-3-carboxy-1-[[(1S)-1-carboxy-3-methylsulfanylpropyl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

C25H33N5O9S — CID 11951261

About (4S)-4-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-[[(2S)-3-carboxy-1-[[(1S)-1-carboxy-3-methylsulfanylpropyl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

(4S)-4-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-[[(2S)-3-carboxy-1-[[(1S)-1-carboxy-3-methylsulfanylpropyl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 11951261) has the molecular formula C25H33N5O9S and a molecular weight of 579.63 g/mol. Its IUPAC name is (4S)-4-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-[[(2S)-3-carboxy-1-[[(1S)-1-carboxy-3-methylsulfanylpropyl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (4S)-4-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-[[(2S)-3-carboxy-1-[[(1S)-1-carboxy-3-methylsulfanylpropyl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
• PubChem CID: 11951261
• Molecular Formula: C25H33N5O9S
• Molecular Weight: 579.63 g/mol
• Exact Mass: 579.20
• IUPAC Name: (4S)-4-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-[[(2S)-3-carboxy-1-[[(1S)-1-carboxy-3-methylsulfanylpropyl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
• SMILES: CSCC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(=O)O
• InChI: InChI=1S/C25H33N5O9S/c1-40-9-8-18(25(38)39)29-24(37)19(11-21(33)34)30-23(36)17(6-7-20(31)32)28-22(35)15(26)10-13-12-27-16-5-3-2-4-14(13)16/h2-5,12,15,17-19,27H,6-11,26H2,1H3,(H,28,35)(H,29,37)(H,30,36)(H,31,32)(H,33,34)(H,38,39)/t15-,17-,18-,19-/m0/s1
• InChIKey: WGTCDZDGSLWRHY-WNHJNPCNSA-N
• XLogP: -0.33
• TPSA: 241.01 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.63
LogP ≤ 5	-0.33
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-[[(2S)-3-carboxy-1-[[(1S)-1-carboxy-3-methylsulfanylpropyl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

The IUPAC name of (4S)-4-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-[[(2S)-3-carboxy-1-[[(1S)-1-carboxy-3-methylsulfanylpropyl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid (CID 11951261) is (4S)-4-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-[[(2S)-3-carboxy-1-[[(1S)-1-carboxy-3-methylsulfanylpropyl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid.

What is the SMILES notation for (4S)-4-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-[[(2S)-3-carboxy-1-[[(1S)-1-carboxy-3-methylsulfanylpropyl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

The canonical SMILES for (4S)-4-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-[[(2S)-3-carboxy-1-[[(1S)-1-carboxy-3-methylsulfanylpropyl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid is CSCC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(=O)O.

What is the InChIKey of (4S)-4-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-[[(2S)-3-carboxy-1-[[(1S)-1-carboxy-3-methylsulfanylpropyl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

The InChIKey is WGTCDZDGSLWRHY-WNHJNPCNSA-N. The full InChI is InChI=1S/C25H33N5O9S/c1-40-9-8-18(25(38)39)29-24(37)19(11-21(33)34)30-23(36)17(6-7-20(31)32)28-22(35)15(26)10-13-12-27-16-5-3-2-4-14(13)16/h2-5,12,15,17-19,27H,6-11,26H2,1H3,(H,28,35)(H,29,37)(H,30,36)(H,31,32)(H,33,34)(H,38,39)/t15-,17-,18-,19-/m0/s1.

What are the key properties of (4S)-4-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-[[(2S)-3-carboxy-1-[[(1S)-1-carboxy-3-methylsulfanylpropyl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

(4S)-4-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-[[(2S)-3-carboxy-1-[[(1S)-1-carboxy-3-methylsulfanylpropyl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 579.63 g/mol, XLogP of -0.33, 17 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-[[(2S)-3-carboxy-1-[[(1S)-1-carboxy-3-methylsulfanylpropyl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 11951261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).