N-[1-[[1-[[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-(2,3-dihydronaphthalen-2-yl)-1-oxopropan-2-yl]-N-methylpiperidine-4-carboxamide

C46H58N8O5 — CID 163469197

About N-[1-[[1-[[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-(2,3-dihydronaphthalen-2-yl)-1-oxopropan-2-yl]-N-methylpiperidine-4-carboxamide

N-[1-[[1-[[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-(2,3-dihydronaphthalen-2-yl)-1-oxopropan-2-yl]-N-methylpiperidine-4-carboxamide (PubChem CID 163469197) has the molecular formula C46H58N8O5 and a molecular weight of 803.02 g/mol. Its IUPAC name is N-[1-[[1-[[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-(2,3-dihydronaphthalen-2-yl)-1-oxopropan-2-yl]-N-methylpiperidine-4-carboxamide.

Molecular Properties

• Compound Name: N-[1-[[1-[[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-(2,3-dihydronaphthalen-2-yl)-1-oxopropan-2-yl]-N-methylpiperidine-4-carboxamide
• PubChem CID: 163469197
• Molecular Formula: C46H58N8O5
• Molecular Weight: 803.02 g/mol
• Exact Mass: 802.45
• IUPAC Name: N-[1-[[1-[[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-(2,3-dihydronaphthalen-2-yl)-1-oxopropan-2-yl]-N-methylpiperidine-4-carboxamide
• SMILES: CN(C(=O)C1CCNCC1)C(CC1C=c2ccccc2=CC1)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(N)=O
• InChI: InChI=1S/C46H58N8O5/c1-54(46(59)33-20-23-49-24-21-33)41(27-31-18-19-32-13-5-6-14-34(32)25-31)45(58)53-40(28-35-29-50-37-16-8-7-15-36(35)37)44(57)52-39(26-30-11-3-2-4-12-30)43(56)51-38(42(48)55)17-9-10-22-47/h2-8,11-16,19,25,29,31,33,38-41,49-50H,9-10,17-18,20-24,26-28,47H2,1H3,(H2,48,55)(H,51,56)(H,52,57)(H,53,58)/t31?,38-,39?,40?,41?/m0/s1
• InChIKey: BVDZHYCNFKZIBT-BIEFXXPSSA-N
• XLogP: 1.52
• TPSA: 204.54 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 19
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	803.02
LogP ≤ 5	1.52
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-[1-[[1-[[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-(2,3-dihydronaphthalen-2-yl)-1-oxopropan-2-yl]-N-methylpiperidine-4-carboxamide?

The IUPAC name of N-[1-[[1-[[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-(2,3-dihydronaphthalen-2-yl)-1-oxopropan-2-yl]-N-methylpiperidine-4-carboxamide (CID 163469197) is N-[1-[[1-[[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-(2,3-dihydronaphthalen-2-yl)-1-oxopropan-2-yl]-N-methylpiperidine-4-carboxamide.

What is the SMILES notation for N-[1-[[1-[[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-(2,3-dihydronaphthalen-2-yl)-1-oxopropan-2-yl]-N-methylpiperidine-4-carboxamide?

The canonical SMILES for N-[1-[[1-[[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-(2,3-dihydronaphthalen-2-yl)-1-oxopropan-2-yl]-N-methylpiperidine-4-carboxamide is CN(C(=O)C1CCNCC1)C(CC1C=c2ccccc2=CC1)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(N)=O.

What is the InChIKey of N-[1-[[1-[[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-(2,3-dihydronaphthalen-2-yl)-1-oxopropan-2-yl]-N-methylpiperidine-4-carboxamide?

The InChIKey is BVDZHYCNFKZIBT-BIEFXXPSSA-N. The full InChI is InChI=1S/C46H58N8O5/c1-54(46(59)33-20-23-49-24-21-33)41(27-31-18-19-32-13-5-6-14-34(32)25-31)45(58)53-40(28-35-29-50-37-16-8-7-15-36(35)37)44(57)52-39(26-30-11-3-2-4-12-30)43(56)51-38(42(48)55)17-9-10-22-47/h2-8,11-16,19,25,29,31,33,38-41,49-50H,9-10,17-18,20-24,26-28,47H2,1H3,(H2,48,55)(H,51,56)(H,52,57)(H,53,58)/t31?,38-,39?,40?,41?/m0/s1.

What are the key properties of N-[1-[[1-[[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-(2,3-dihydronaphthalen-2-yl)-1-oxopropan-2-yl]-N-methylpiperidine-4-carboxamide?

N-[1-[[1-[[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-(2,3-dihydronaphthalen-2-yl)-1-oxopropan-2-yl]-N-methylpiperidine-4-carboxamide has a molecular weight of 803.02 g/mol, XLogP of 1.52, 19 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[[1-[[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-(2,3-dihydronaphthalen-2-yl)-1-oxopropan-2-yl]-N-methylpiperidine-4-carboxamide is sourced from PubChem (CID 163469197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).