(2S)-N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-1-[(2S)-2-[(2-chloroacetyl)amino]-3-(4-hydroxy-3-nitrophenyl)propanoyl]piperidine-2-carboxamide

C28H31ClN6O7 — CID 177277939

About (2S)-N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-1-[(2S)-2-[(2-chloroacetyl)amino]-3-(4-hydroxy-3-nitrophenyl)propanoyl]piperidine-2-carboxamide

(2S)-N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-1-[(2S)-2-[(2-chloroacetyl)amino]-3-(4-hydroxy-3-nitrophenyl)propanoyl]piperidine-2-carboxamide (PubChem CID 177277939) has the molecular formula C28H31ClN6O7 and a molecular weight of 599.04 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-1-[(2S)-2-[(2-chloroacetyl)amino]-3-(4-hydroxy-3-nitrophenyl)propanoyl]piperidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-1-[(2S)-2-[(2-chloroacetyl)amino]-3-(4-hydroxy-3-nitrophenyl)propanoyl]piperidine-2-carboxamide
• PubChem CID: 177277939
• Molecular Formula: C28H31ClN6O7
• Molecular Weight: 599.04 g/mol
• Exact Mass: 598.19
• IUPAC Name: (2S)-N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-1-[(2S)-2-[(2-chloroacetyl)amino]-3-(4-hydroxy-3-nitrophenyl)propanoyl]piperidine-2-carboxamide
• SMILES: NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCCN1C(=O)[C@H](Cc1ccc(O)c([N+](=O)[O-])c1)NC(=O)CCl
• InChI: InChI=1S/C28H31ClN6O7/c29-14-25(37)32-21(11-16-8-9-24(36)23(12-16)35(41)42)28(40)34-10-4-3-7-22(34)27(39)33-20(26(30)38)13-17-15-31-19-6-2-1-5-18(17)19/h1-2,5-6,8-9,12,15,20-22,31,36H,3-4,7,10-11,13-14H2,(H2,30,38)(H,32,37)(H,33,39)/t20-,21-,22-/m0/s1
• InChIKey: CBODHWVJVJJEEA-FKBYEOEOSA-N
• XLogP: 1.64
• TPSA: 200.76 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	599.04
LogP ≤ 5	1.64
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-1-[(2S)-2-[(2-chloroacetyl)amino]-3-(4-hydroxy-3-nitrophenyl)propanoyl]piperidine-2-carboxamide?

The IUPAC name of (2S)-N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-1-[(2S)-2-[(2-chloroacetyl)amino]-3-(4-hydroxy-3-nitrophenyl)propanoyl]piperidine-2-carboxamide (CID 177277939) is (2S)-N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-1-[(2S)-2-[(2-chloroacetyl)amino]-3-(4-hydroxy-3-nitrophenyl)propanoyl]piperidine-2-carboxamide.

What is the SMILES notation for (2S)-N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-1-[(2S)-2-[(2-chloroacetyl)amino]-3-(4-hydroxy-3-nitrophenyl)propanoyl]piperidine-2-carboxamide?

The canonical SMILES for (2S)-N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-1-[(2S)-2-[(2-chloroacetyl)amino]-3-(4-hydroxy-3-nitrophenyl)propanoyl]piperidine-2-carboxamide is NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCCN1C(=O)[C@H](Cc1ccc(O)c([N+](=O)[O-])c1)NC(=O)CCl.

What is the InChIKey of (2S)-N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-1-[(2S)-2-[(2-chloroacetyl)amino]-3-(4-hydroxy-3-nitrophenyl)propanoyl]piperidine-2-carboxamide?

The InChIKey is CBODHWVJVJJEEA-FKBYEOEOSA-N. The full InChI is InChI=1S/C28H31ClN6O7/c29-14-25(37)32-21(11-16-8-9-24(36)23(12-16)35(41)42)28(40)34-10-4-3-7-22(34)27(39)33-20(26(30)38)13-17-15-31-19-6-2-1-5-18(17)19/h1-2,5-6,8-9,12,15,20-22,31,36H,3-4,7,10-11,13-14H2,(H2,30,38)(H,32,37)(H,33,39)/t20-,21-,22-/m0/s1.

What are the key properties of (2S)-N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-1-[(2S)-2-[(2-chloroacetyl)amino]-3-(4-hydroxy-3-nitrophenyl)propanoyl]piperidine-2-carboxamide?

(2S)-N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-1-[(2S)-2-[(2-chloroacetyl)amino]-3-(4-hydroxy-3-nitrophenyl)propanoyl]piperidine-2-carboxamide has a molecular weight of 599.04 g/mol, XLogP of 1.64, 11 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-1-[(2S)-2-[(2-chloroacetyl)amino]-3-(4-hydroxy-3-nitrophenyl)propanoyl]piperidine-2-carboxamide is sourced from PubChem (CID 177277939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).