4-amino-N-[(2S)-1-[[(2S)-1-[[(2S,3S)-1-cyclohexyl-3,5-dihydroxy-5-methylhexan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]piperidine-1-carboxamide

C34H53N7O5 — CID 15021699

About 4-amino-N-[(2S)-1-[[(2S)-1-[[(2S,3S)-1-cyclohexyl-3,5-dihydroxy-5-methylhexan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]piperidine-1-carboxamide

4-amino-N-[(2S)-1-[[(2S)-1-[[(2S,3S)-1-cyclohexyl-3,5-dihydroxy-5-methylhexan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]piperidine-1-carboxamide (PubChem CID 15021699) has the molecular formula C34H53N7O5 and a molecular weight of 639.84 g/mol. Its IUPAC name is 4-amino-N-[(2S)-1-[[(2S)-1-[[(2S,3S)-1-cyclohexyl-3,5-dihydroxy-5-methylhexan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]piperidine-1-carboxamide.

Molecular Properties

• Compound Name: 4-amino-N-[(2S)-1-[[(2S)-1-[[(2S,3S)-1-cyclohexyl-3,5-dihydroxy-5-methylhexan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]piperidine-1-carboxamide
• PubChem CID: 15021699
• Molecular Formula: C34H53N7O5
• Molecular Weight: 639.84 g/mol
• Exact Mass: 639.41
• IUPAC Name: 4-amino-N-[(2S)-1-[[(2S)-1-[[(2S,3S)-1-cyclohexyl-3,5-dihydroxy-5-methylhexan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]piperidine-1-carboxamide
• SMILES: CC(C)(O)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)N1CCC(N)CC1
• InChI: InChI=1S/C34H53N7O5/c1-34(2,46)20-30(42)27(17-23-9-5-3-6-10-23)38-32(44)29(19-26-21-36-22-37-26)39-31(43)28(18-24-11-7-4-8-12-24)40-33(45)41-15-13-25(35)14-16-41/h4,7-8,11-12,21-23,25,27-30,42,46H,3,5-6,9-10,13-20,35H2,1-2H3,(H,36,37)(H,38,44)(H,39,43)(H,40,45)/t27-,28-,29-,30-/m0/s1
• InChIKey: POBINPZBVAIXRZ-KRCBVYEFSA-N
• XLogP: 2.16
• TPSA: 185.70 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	639.84
LogP ≤ 5	2.16
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[(2S)-1-[[(2S)-1-[[(2S,3S)-1-cyclohexyl-3,5-dihydroxy-5-methylhexan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]piperidine-1-carboxamide?

The IUPAC name of 4-amino-N-[(2S)-1-[[(2S)-1-[[(2S,3S)-1-cyclohexyl-3,5-dihydroxy-5-methylhexan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]piperidine-1-carboxamide (CID 15021699) is 4-amino-N-[(2S)-1-[[(2S)-1-[[(2S,3S)-1-cyclohexyl-3,5-dihydroxy-5-methylhexan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]piperidine-1-carboxamide.

What is the SMILES notation for 4-amino-N-[(2S)-1-[[(2S)-1-[[(2S,3S)-1-cyclohexyl-3,5-dihydroxy-5-methylhexan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]piperidine-1-carboxamide?

The canonical SMILES for 4-amino-N-[(2S)-1-[[(2S)-1-[[(2S,3S)-1-cyclohexyl-3,5-dihydroxy-5-methylhexan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]piperidine-1-carboxamide is CC(C)(O)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)N1CCC(N)CC1.

What is the InChIKey of 4-amino-N-[(2S)-1-[[(2S)-1-[[(2S,3S)-1-cyclohexyl-3,5-dihydroxy-5-methylhexan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]piperidine-1-carboxamide?

The InChIKey is POBINPZBVAIXRZ-KRCBVYEFSA-N. The full InChI is InChI=1S/C34H53N7O5/c1-34(2,46)20-30(42)27(17-23-9-5-3-6-10-23)38-32(44)29(19-26-21-36-22-37-26)39-31(43)28(18-24-11-7-4-8-12-24)40-33(45)41-15-13-25(35)14-16-41/h4,7-8,11-12,21-23,25,27-30,42,46H,3,5-6,9-10,13-20,35H2,1-2H3,(H,36,37)(H,38,44)(H,39,43)(H,40,45)/t27-,28-,29-,30-/m0/s1.

What are the key properties of 4-amino-N-[(2S)-1-[[(2S)-1-[[(2S,3S)-1-cyclohexyl-3,5-dihydroxy-5-methylhexan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]piperidine-1-carboxamide?

4-amino-N-[(2S)-1-[[(2S)-1-[[(2S,3S)-1-cyclohexyl-3,5-dihydroxy-5-methylhexan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]piperidine-1-carboxamide has a molecular weight of 639.84 g/mol, XLogP of 2.16, 14 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-N-[(2S)-1-[[(2S)-1-[[(2S,3S)-1-cyclohexyl-3,5-dihydroxy-5-methylhexan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]piperidine-1-carboxamide is sourced from PubChem (CID 15021699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).