N-[(2R)-1-[[(2R)-1-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-3-naphthalen-2-ylpropan-2-yl]piperidine-4-carboxamide

C₄₇H₅₇N₇O₄ — CID 162657463

About N-[(2R)-1-[[(2R)-1-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-3-naphthalen-2-ylpropan-2-yl]piperidine-4-carboxamide

N-[(2R)-1-[[(2R)-1-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-3-naphthalen-2-ylpropan-2-yl]piperidine-4-carboxamide (PubChem CID 162657463) has the molecular formula C₄₇H₅₇N₇O₄ and a molecular weight of 784.02 g/mol. Its IUPAC name is N-[(2R)-1-[[(2R)-1-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-3-naphthalen-2-ylpropan-2-yl]piperidine-4-carboxamide.

Molecular Properties

• Compound Name: N-[(2R)-1-[[(2R)-1-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-3-naphthalen-2-ylpropan-2-yl]piperidine-4-carboxamide
• PubChem CID: 162657463
• Molecular Formula: C₄₇H₅₇N₇O₄
• Molecular Weight: 784.02 g/mol
• Exact Mass: 783.45
• IUPAC Name: N-[(2R)-1-[[(2R)-1-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-3-naphthalen-2-ylpropan-2-yl]piperidine-4-carboxamide
• SMILES: NCCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc1ccc2ccccc2c1)NC[C@@H](Cc1ccc2ccccc2c1)NC(=O)C1CCNCC1)C(N)=O
• InChI: InChI=1S/C47H57N7O4/c48-23-9-8-16-41(44(49)55)53-47(58)43(29-32-10-2-1-3-11-32)54-46(57)42(30-34-18-20-36-13-5-7-15-39(36)27-34)51-31-40(52-45(56)37-21-24-50-25-22-37)28-33-17-19-35-12-4-6-14-38(35)26-33/h1-7,10-15,17-20,26-27,37,40-43,50-51H,8-9,16,21-25,28-31,48H2,(H2,49,55)(H,52,56)(H,53,58)(H,54,57)/t40-,41+,42-,43+/m1/s1
• InChIKey: CENUEMDQLQQVGX-BWQHEFHFSA-N
• XLogP: 4.05
• TPSA: 180.47 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 20
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	784.02
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-[[(2R)-1-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-3-naphthalen-2-ylpropan-2-yl]piperidine-4-carboxamide?

The IUPAC name of N-[(2R)-1-[[(2R)-1-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-3-naphthalen-2-ylpropan-2-yl]piperidine-4-carboxamide (CID 162657463) is N-[(2R)-1-[[(2R)-1-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-3-naphthalen-2-ylpropan-2-yl]piperidine-4-carboxamide.

What is the SMILES notation for N-[(2R)-1-[[(2R)-1-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-3-naphthalen-2-ylpropan-2-yl]piperidine-4-carboxamide?

The canonical SMILES for N-[(2R)-1-[[(2R)-1-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-3-naphthalen-2-ylpropan-2-yl]piperidine-4-carboxamide is NCCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc1ccc2ccccc2c1)NC[C@@H](Cc1ccc2ccccc2c1)NC(=O)C1CCNCC1)C(N)=O.

What is the InChIKey of N-[(2R)-1-[[(2R)-1-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-3-naphthalen-2-ylpropan-2-yl]piperidine-4-carboxamide?

The InChIKey is CENUEMDQLQQVGX-BWQHEFHFSA-N. The full InChI is InChI=1S/C47H57N7O4/c48-23-9-8-16-41(44(49)55)53-47(58)43(29-32-10-2-1-3-11-32)54-46(57)42(30-34-18-20-36-13-5-7-15-39(36)27-34)51-31-40(52-45(56)37-21-24-50-25-22-37)28-33-17-19-35-12-4-6-14-38(35)26-33/h1-7,10-15,17-20,26-27,37,40-43,50-51H,8-9,16,21-25,28-31,48H2,(H2,49,55)(H,52,56)(H,53,58)(H,54,57)/t40-,41+,42-,43+/m1/s1.

What are the key properties of N-[(2R)-1-[[(2R)-1-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-3-naphthalen-2-ylpropan-2-yl]piperidine-4-carboxamide?

N-[(2R)-1-[[(2R)-1-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-3-naphthalen-2-ylpropan-2-yl]piperidine-4-carboxamide has a molecular weight of 784.02 g/mol, XLogP of 4.05, 20 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R)-1-[[(2R)-1-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-3-naphthalen-2-ylpropan-2-yl]piperidine-4-carboxamide is sourced from PubChem (CID 162657463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 162657463 — identifiers, structure, computed properties (public domain)

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