4-amino-5-[[1-[[1-[(1-carboxy-2-sulfanylethyl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoic acid

C28H33N5O7S — CID 22698123

About 4-amino-5-[[1-[[1-[(1-carboxy-2-sulfanylethyl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoic acid

4-amino-5-[[1-[[1-[(1-carboxy-2-sulfanylethyl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 22698123) has the molecular formula C28H33N5O7S and a molecular weight of 583.67 g/mol. Its IUPAC name is 4-amino-5-[[1-[[1-[(1-carboxy-2-sulfanylethyl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 4-amino-5-[[1-[[1-[(1-carboxy-2-sulfanylethyl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoic acid
• PubChem CID: 22698123
• Molecular Formula: C28H33N5O7S
• Molecular Weight: 583.67 g/mol
• Exact Mass: 583.21
• IUPAC Name: 4-amino-5-[[1-[[1-[(1-carboxy-2-sulfanylethyl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoic acid
• SMILES: NC(CCC(=O)O)C(=O)NC(Cc1ccccc1)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(CS)C(=O)O
• InChI: InChI=1S/C28H33N5O7S/c29-19(10-11-24(34)35)25(36)31-21(12-16-6-2-1-3-7-16)26(37)32-22(27(38)33-23(15-41)28(39)40)13-17-14-30-20-9-5-4-8-18(17)20/h1-9,14,19,21-23,30,41H,10-13,15,29H2,(H,31,36)(H,32,37)(H,33,38)(H,34,35)(H,39,40)
• InChIKey: SUAPNIUXEKJJPQ-UHFFFAOYSA-N
• XLogP: 0.61
• TPSA: 203.71 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.67
LogP ≤ 5	0.61
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 4-amino-5-[[1-[[1-[(1-carboxy-2-sulfanylethyl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoic acid (CID 22698123) is 4-amino-5-[[1-[[1-[(1-carboxy-2-sulfanylethyl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoic acid.

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

The canonical SMILES for 4-amino-5-[[1-[[1-[(1-carboxy-2-sulfanylethyl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoic acid is NC(CCC(=O)O)C(=O)NC(Cc1ccccc1)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(CS)C(=O)O.

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

The InChIKey is SUAPNIUXEKJJPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N5O7S/c29-19(10-11-24(34)35)25(36)31-21(12-16-6-2-1-3-7-16)26(37)32-22(27(38)33-23(15-41)28(39)40)13-17-14-30-20-9-5-4-8-18(17)20/h1-9,14,19,21-23,30,41H,10-13,15,29H2,(H,31,36)(H,32,37)(H,33,38)(H,34,35)(H,39,40).

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

4-amino-5-[[1-[[1-[(1-carboxy-2-sulfanylethyl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 583.67 g/mol, XLogP of 0.61, 15 rotatable bonds, 8 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-5-[[1-[[1-[(1-carboxy-2-sulfanylethyl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 22698123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).