(2S)-N-[1-[[1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-1-[2-[(2-chloroacetyl)amino]-3-hydroxybutanoyl]piperidine-2-carboxamide

C32H39ClN6O7 — CID 166680612

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

(2S)-N-[1-[[1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-1-[2-[(2-chloroacetyl)amino]-3-hydroxybutanoyl]piperidine-2-carboxamide (PubChem CID 166680612) has the molecular formula C32H39ClN6O7 and a molecular weight of 655.15 g/mol. Its IUPAC name is (2S)-N-[1-[[1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-1-[2-[(2-chloroacetyl)amino]-3-hydroxybutanoyl]piperidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-N-[1-[[1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-1-[2-[(2-chloroacetyl)amino]-3-hydroxybutanoyl]piperidine-2-carboxamide
• PubChem CID: 166680612
• Molecular Formula: C32H39ClN6O7
• Molecular Weight: 655.15 g/mol
• Exact Mass: 654.26
• IUPAC Name: (2S)-N-[1-[[1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-1-[2-[(2-chloroacetyl)amino]-3-hydroxybutanoyl]piperidine-2-carboxamide
• SMILES: CC(O)C(NC(=O)CCl)C(=O)N1CCCC[C@H]1C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(Cc1ccc(O)cc1)C(N)=O
• InChI: InChI=1S/C32H39ClN6O7/c1-18(40)28(38-27(42)16-33)32(46)39-13-5-4-8-26(39)31(45)37-25(15-20-17-35-23-7-3-2-6-22(20)23)30(44)36-24(29(34)43)14-19-9-11-21(41)12-10-19/h2-3,6-7,9-12,17-18,24-26,28,35,40-41H,4-5,8,13-16H2,1H3,(H2,34,43)(H,36,44)(H,37,45)(H,38,42)/t18?,24?,25?,26-,28?/m0/s1
• InChIKey: INKUJIGOYCUTFK-XSVPPXRHSA-N
• XLogP: 0.60
• TPSA: 206.95 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	655.15
LogP ≤ 5	0.60
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (2S)-N-[1-[[1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-1-[2-[(2-chloroacetyl)amino]-3-hydroxybutanoyl]piperidine-2-carboxamide (CID 166680612) is (2S)-N-[1-[[1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-1-[2-[(2-chloroacetyl)amino]-3-hydroxybutanoyl]piperidine-2-carboxamide.

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

The canonical SMILES for (2S)-N-[1-[[1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-1-[2-[(2-chloroacetyl)amino]-3-hydroxybutanoyl]piperidine-2-carboxamide is CC(O)C(NC(=O)CCl)C(=O)N1CCCC[C@H]1C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(Cc1ccc(O)cc1)C(N)=O.

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

The InChIKey is INKUJIGOYCUTFK-XSVPPXRHSA-N. The full InChI is InChI=1S/C32H39ClN6O7/c1-18(40)28(38-27(42)16-33)32(46)39-13-5-4-8-26(39)31(45)37-25(15-20-17-35-23-7-3-2-6-22(20)23)30(44)36-24(29(34)43)14-19-9-11-21(41)12-10-19/h2-3,6-7,9-12,17-18,24-26,28,35,40-41H,4-5,8,13-16H2,1H3,(H2,34,43)(H,36,44)(H,37,45)(H,38,42)/t18?,24?,25?,26-,28?/m0/s1.

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

(2S)-N-[1-[[1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-1-[2-[(2-chloroacetyl)amino]-3-hydroxybutanoyl]piperidine-2-carboxamide has a molecular weight of 655.15 g/mol, XLogP of 0.60, 13 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[1-[[1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-1-[2-[(2-chloroacetyl)amino]-3-hydroxybutanoyl]piperidine-2-carboxamide is sourced from PubChem (CID 166680612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).