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

C45H54N8O5 — CID 59907903

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

N-[1-[[(2R)-1-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]piperidine-4-carboxamide (PubChem CID 59907903) has the molecular formula C45H54N8O5 and a molecular weight of 786.98 g/mol. Its IUPAC name is N-[1-[[(2R)-1-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]piperidine-4-carboxamide.

Molecular Properties

• Compound Name: N-[1-[[(2R)-1-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]piperidine-4-carboxamide
• PubChem CID: 59907903
• Molecular Formula: C45H54N8O5
• Molecular Weight: 786.98 g/mol
• Exact Mass: 786.42
• IUPAC Name: N-[1-[[(2R)-1-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]piperidine-4-carboxamide
• SMILES: NCCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)C(Cc1ccc2ccccc2c1)NC(=O)C1CCNCC1)C(N)=O
• InChI: InChI=1S/C45H54N8O5/c46-21-9-8-16-37(41(47)54)50-43(56)38(25-29-10-2-1-3-11-29)52-45(58)40(27-34-28-49-36-15-7-6-14-35(34)36)53-44(57)39(51-42(55)32-19-22-48-23-20-32)26-30-17-18-31-12-4-5-13-33(31)24-30/h1-7,10-15,17-18,24,28,32,37-40,48-49H,8-9,16,19-23,25-27,46H2,(H2,47,54)(H,50,56)(H,51,55)(H,52,58)(H,53,57)/t37-,38-,39?,40+/m0/s1
• InChIKey: GUSKSTFQHVANDI-YQBKYXQJSA-N
• XLogP: 2.90
• TPSA: 213.33 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 7
• Rotatable Bonds: 19
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	786.98
LogP ≤ 5	2.90
H-Bond Donors ≤ 5	8
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-[1-[[(2R)-1-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]piperidine-4-carboxamide?

The IUPAC name of N-[1-[[(2R)-1-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]piperidine-4-carboxamide (CID 59907903) is N-[1-[[(2R)-1-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]piperidine-4-carboxamide.

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

The canonical SMILES for N-[1-[[(2R)-1-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]piperidine-4-carboxamide is NCCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)C(Cc1ccc2ccccc2c1)NC(=O)C1CCNCC1)C(N)=O.

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

The InChIKey is GUSKSTFQHVANDI-YQBKYXQJSA-N. The full InChI is InChI=1S/C45H54N8O5/c46-21-9-8-16-37(41(47)54)50-43(56)38(25-29-10-2-1-3-11-29)52-45(58)40(27-34-28-49-36-15-7-6-14-35(34)36)53-44(57)39(51-42(55)32-19-22-48-23-20-32)26-30-17-18-31-12-4-5-13-33(31)24-30/h1-7,10-15,17-18,24,28,32,37-40,48-49H,8-9,16,19-23,25-27,46H2,(H2,47,54)(H,50,56)(H,51,55)(H,52,58)(H,53,57)/t37-,38-,39?,40+/m0/s1.

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

N-[1-[[(2R)-1-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]piperidine-4-carboxamide has a molecular weight of 786.98 g/mol, XLogP of 2.90, 19 rotatable bonds, 8 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[[(2R)-1-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]piperidine-4-carboxamide is sourced from PubChem (CID 59907903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).