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

C26H31N7O8S — CID 16741030

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

(4S)-4-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-[[(2S)-1-[[(2S)-3-carboxy-1-oxo-1-sulfanylpropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 16741030) has the molecular formula C26H31N7O8S and a molecular weight of 601.64 g/mol. Its IUPAC name is (4S)-4-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-[[(2S)-1-[[(2S)-3-carboxy-1-oxo-1-sulfanylpropan-2-yl]amino]-3-(1H-imidazol-5-yl)-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)-1-[[(2S)-3-carboxy-1-oxo-1-sulfanylpropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
• PubChem CID: 16741030
• Molecular Formula: C26H31N7O8S
• Molecular Weight: 601.64 g/mol
• Exact Mass: 601.20
• IUPAC Name: (4S)-4-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-[[(2S)-1-[[(2S)-3-carboxy-1-oxo-1-sulfanylpropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
• SMILES: N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(=O)O)C(=O)S
• InChI: InChI=1S/C26H31N7O8S/c27-16(7-13-10-29-17-4-2-1-3-15(13)17)23(38)31-18(5-6-21(34)35)24(39)32-19(8-14-11-28-12-30-14)25(40)33-20(26(41)42)9-22(36)37/h1-4,10-12,16,18-20,29H,5-9,27H2,(H,28,30)(H,31,38)(H,32,39)(H,33,40)(H,34,35)(H,36,37)(H,41,42)/t16-,18-,19-,20-/m0/s1
• InChIKey: IFCGCZYSNSJOHW-LEAZDLGRSA-N
• XLogP: -0.75
• TPSA: 249.46 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.64
LogP ≤ 5	-0.75
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-[[(2S)-1-[[(2S)-3-carboxy-1-oxo-1-sulfanylpropan-2-yl]amino]-3-(1H-imidazol-5-yl)-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)-1-[[(2S)-3-carboxy-1-oxo-1-sulfanylpropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid (CID 16741030) is (4S)-4-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-[[(2S)-1-[[(2S)-3-carboxy-1-oxo-1-sulfanylpropan-2-yl]amino]-3-(1H-imidazol-5-yl)-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)-1-[[(2S)-3-carboxy-1-oxo-1-sulfanylpropan-2-yl]amino]-3-(1H-imidazol-5-yl)-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)-1-[[(2S)-3-carboxy-1-oxo-1-sulfanylpropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid is N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(=O)O)C(=O)S.

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

The InChIKey is IFCGCZYSNSJOHW-LEAZDLGRSA-N. The full InChI is InChI=1S/C26H31N7O8S/c27-16(7-13-10-29-17-4-2-1-3-15(13)17)23(38)31-18(5-6-21(34)35)24(39)32-19(8-14-11-28-12-30-14)25(40)33-20(26(41)42)9-22(36)37/h1-4,10-12,16,18-20,29H,5-9,27H2,(H,28,30)(H,31,38)(H,32,39)(H,33,40)(H,34,35)(H,36,37)(H,41,42)/t16-,18-,19-,20-/m0/s1.

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

(4S)-4-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-[[(2S)-1-[[(2S)-3-carboxy-1-oxo-1-sulfanylpropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 601.64 g/mol, XLogP of -0.75, 16 rotatable bonds, 9 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)-1-[[(2S)-3-carboxy-1-oxo-1-sulfanylpropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 16741030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).