(2S)-1-[(2R)-1-[(2S)-2-[[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoyl]piperidine-2-carbonyl]-N-[(2R)-1-[(2S)-2-(hydrazinecarbonyl)pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-N-methylpiperidine-2-carboxamide

C44H61N9O6 — CID 10463103

About (2S)-1-[(2R)-1-[(2S)-2-[[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoyl]piperidine-2-carbonyl]-N-[(2R)-1-[(2S)-2-(hydrazinecarbonyl)pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-N-methylpiperidine-2-carboxamide

(2S)-1-[(2R)-1-[(2S)-2-[[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoyl]piperidine-2-carbonyl]-N-[(2R)-1-[(2S)-2-(hydrazinecarbonyl)pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-N-methylpiperidine-2-carboxamide (PubChem CID 10463103) has the molecular formula C44H61N9O6 and a molecular weight of 812.03 g/mol. Its IUPAC name is (2S)-1-[(2R)-1-[(2S)-2-[[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoyl]piperidine-2-carbonyl]-N-[(2R)-1-[(2S)-2-(hydrazinecarbonyl)pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-N-methylpiperidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-1-[(2R)-1-[(2S)-2-[[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoyl]piperidine-2-carbonyl]-N-[(2R)-1-[(2S)-2-(hydrazinecarbonyl)pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-N-methylpiperidine-2-carboxamide
• PubChem CID: 10463103
• Molecular Formula: C44H61N9O6
• Molecular Weight: 812.03 g/mol
• Exact Mass: 811.47
• IUPAC Name: (2S)-1-[(2R)-1-[(2S)-2-[[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoyl]piperidine-2-carbonyl]-N-[(2R)-1-[(2S)-2-(hydrazinecarbonyl)pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-N-methylpiperidine-2-carboxamide
• SMILES: CCC(C)[C@H](NC(=O)[C@H](N)Cc1c[nH]c2ccccc12)C(=O)N1CCCC[C@@H]1C(=O)N1CCCC[C@H]1C(=O)N(C)[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NN
• InChI: InChI=1S/C44H61N9O6/c1-4-28(2)38(48-39(54)32(45)26-30-27-47-33-18-9-8-17-31(30)33)44(59)53-23-13-11-20-36(53)42(57)52-22-12-10-19-35(52)41(56)50(3)37(25-29-15-6-5-7-16-29)43(58)51-24-14-21-34(51)40(55)49-46/h5-9,15-18,27-28,32,34-38,47H,4,10-14,19-26,45-46H2,1-3H3,(H,48,54)(H,49,55)/t28?,32-,34+,35+,36-,37-,38+/m1/s1
• InChIKey: LGIRSNCIHUPGTO-NKYDZYGVSA-N
• XLogP: 2.38
• TPSA: 207.27 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	812.03
LogP ≤ 5	2.38
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2R)-1-[(2S)-2-[[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoyl]piperidine-2-carbonyl]-N-[(2R)-1-[(2S)-2-(hydrazinecarbonyl)pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-N-methylpiperidine-2-carboxamide?

The IUPAC name of (2S)-1-[(2R)-1-[(2S)-2-[[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoyl]piperidine-2-carbonyl]-N-[(2R)-1-[(2S)-2-(hydrazinecarbonyl)pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-N-methylpiperidine-2-carboxamide (CID 10463103) is (2S)-1-[(2R)-1-[(2S)-2-[[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoyl]piperidine-2-carbonyl]-N-[(2R)-1-[(2S)-2-(hydrazinecarbonyl)pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-N-methylpiperidine-2-carboxamide.

What is the SMILES notation for (2S)-1-[(2R)-1-[(2S)-2-[[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoyl]piperidine-2-carbonyl]-N-[(2R)-1-[(2S)-2-(hydrazinecarbonyl)pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-N-methylpiperidine-2-carboxamide?

The canonical SMILES for (2S)-1-[(2R)-1-[(2S)-2-[[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoyl]piperidine-2-carbonyl]-N-[(2R)-1-[(2S)-2-(hydrazinecarbonyl)pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-N-methylpiperidine-2-carboxamide is CCC(C)[C@H](NC(=O)[C@H](N)Cc1c[nH]c2ccccc12)C(=O)N1CCCC[C@@H]1C(=O)N1CCCC[C@H]1C(=O)N(C)[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NN.

What is the InChIKey of (2S)-1-[(2R)-1-[(2S)-2-[[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoyl]piperidine-2-carbonyl]-N-[(2R)-1-[(2S)-2-(hydrazinecarbonyl)pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-N-methylpiperidine-2-carboxamide?

The InChIKey is LGIRSNCIHUPGTO-NKYDZYGVSA-N. The full InChI is InChI=1S/C44H61N9O6/c1-4-28(2)38(48-39(54)32(45)26-30-27-47-33-18-9-8-17-31(30)33)44(59)53-23-13-11-20-36(53)42(57)52-22-12-10-19-35(52)41(56)50(3)37(25-29-15-6-5-7-16-29)43(58)51-24-14-21-34(51)40(55)49-46/h5-9,15-18,27-28,32,34-38,47H,4,10-14,19-26,45-46H2,1-3H3,(H,48,54)(H,49,55)/t28?,32-,34+,35+,36-,37-,38+/m1/s1.

What are the key properties of (2S)-1-[(2R)-1-[(2S)-2-[[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoyl]piperidine-2-carbonyl]-N-[(2R)-1-[(2S)-2-(hydrazinecarbonyl)pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-N-methylpiperidine-2-carboxamide?

(2S)-1-[(2R)-1-[(2S)-2-[[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoyl]piperidine-2-carbonyl]-N-[(2R)-1-[(2S)-2-(hydrazinecarbonyl)pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-N-methylpiperidine-2-carboxamide has a molecular weight of 812.03 g/mol, XLogP of 2.38, 14 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[(2R)-1-[(2S)-2-[[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoyl]piperidine-2-carbonyl]-N-[(2R)-1-[(2S)-2-(hydrazinecarbonyl)pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-N-methylpiperidine-2-carboxamide is sourced from PubChem (CID 10463103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).