N-[(2S)-1-[[(2S)-1-[[(2S,3S,5S)-1-cyclohexyl-3,5-dihydroxy-6-methylheptan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-methylamino]-1-oxo-3-phenylpropan-2-yl]azepane-1-carboxamide

C37H58N6O5 — CID 10818164

About N-[(2S)-1-[[(2S)-1-[[(2S,3S,5S)-1-cyclohexyl-3,5-dihydroxy-6-methylheptan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-methylamino]-1-oxo-3-phenylpropan-2-yl]azepane-1-carboxamide

N-[(2S)-1-[[(2S)-1-[[(2S,3S,5S)-1-cyclohexyl-3,5-dihydroxy-6-methylheptan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-methylamino]-1-oxo-3-phenylpropan-2-yl]azepane-1-carboxamide (PubChem CID 10818164) has the molecular formula C37H58N6O5 and a molecular weight of 666.91 g/mol. Its IUPAC name is N-[(2S)-1-[[(2S)-1-[[(2S,3S,5S)-1-cyclohexyl-3,5-dihydroxy-6-methylheptan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-methylamino]-1-oxo-3-phenylpropan-2-yl]azepane-1-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[[(2S)-1-[[(2S,3S,5S)-1-cyclohexyl-3,5-dihydroxy-6-methylheptan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-methylamino]-1-oxo-3-phenylpropan-2-yl]azepane-1-carboxamide
• PubChem CID: 10818164
• Molecular Formula: C37H58N6O5
• Molecular Weight: 666.91 g/mol
• Exact Mass: 666.45
• IUPAC Name: N-[(2S)-1-[[(2S)-1-[[(2S,3S,5S)-1-cyclohexyl-3,5-dihydroxy-6-methylheptan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-methylamino]-1-oxo-3-phenylpropan-2-yl]azepane-1-carboxamide
• SMILES: CC(C)[C@@H](O)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cnc[nH]1)N(C)C(=O)[C@H](Cc1ccccc1)NC(=O)N1CCCCCC1
• InChI: InChI=1S/C37H58N6O5/c1-26(2)33(44)23-34(45)30(20-27-14-8-6-9-15-27)40-35(46)32(22-29-24-38-25-39-29)42(3)36(47)31(21-28-16-10-7-11-17-28)41-37(48)43-18-12-4-5-13-19-43/h7,10-11,16-17,24-27,30-34,44-45H,4-6,8-9,12-15,18-23H2,1-3H3,(H,38,39)(H,40,46)(H,41,48)/t30-,31-,32-,33-,34-/m0/s1
• InChIKey: CNEHIBLDQLNCOW-LJADHVKFSA-N
• XLogP: 4.20
• TPSA: 150.89 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	666.91
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[(2S)-1-[[(2S,3S,5S)-1-cyclohexyl-3,5-dihydroxy-6-methylheptan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-methylamino]-1-oxo-3-phenylpropan-2-yl]azepane-1-carboxamide?

The IUPAC name of N-[(2S)-1-[[(2S)-1-[[(2S,3S,5S)-1-cyclohexyl-3,5-dihydroxy-6-methylheptan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-methylamino]-1-oxo-3-phenylpropan-2-yl]azepane-1-carboxamide (CID 10818164) is N-[(2S)-1-[[(2S)-1-[[(2S,3S,5S)-1-cyclohexyl-3,5-dihydroxy-6-methylheptan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-methylamino]-1-oxo-3-phenylpropan-2-yl]azepane-1-carboxamide.

What is the SMILES notation for N-[(2S)-1-[[(2S)-1-[[(2S,3S,5S)-1-cyclohexyl-3,5-dihydroxy-6-methylheptan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-methylamino]-1-oxo-3-phenylpropan-2-yl]azepane-1-carboxamide?

The canonical SMILES for N-[(2S)-1-[[(2S)-1-[[(2S,3S,5S)-1-cyclohexyl-3,5-dihydroxy-6-methylheptan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-methylamino]-1-oxo-3-phenylpropan-2-yl]azepane-1-carboxamide is CC(C)[C@@H](O)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cnc[nH]1)N(C)C(=O)[C@H](Cc1ccccc1)NC(=O)N1CCCCCC1.

What is the InChIKey of N-[(2S)-1-[[(2S)-1-[[(2S,3S,5S)-1-cyclohexyl-3,5-dihydroxy-6-methylheptan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-methylamino]-1-oxo-3-phenylpropan-2-yl]azepane-1-carboxamide?

The InChIKey is CNEHIBLDQLNCOW-LJADHVKFSA-N. The full InChI is InChI=1S/C37H58N6O5/c1-26(2)33(44)23-34(45)30(20-27-14-8-6-9-15-27)40-35(46)32(22-29-24-38-25-39-29)42(3)36(47)31(21-28-16-10-7-11-17-28)41-37(48)43-18-12-4-5-13-19-43/h7,10-11,16-17,24-27,30-34,44-45H,4-6,8-9,12-15,18-23H2,1-3H3,(H,38,39)(H,40,46)(H,41,48)/t30-,31-,32-,33-,34-/m0/s1.

What are the key properties of N-[(2S)-1-[[(2S)-1-[[(2S,3S,5S)-1-cyclohexyl-3,5-dihydroxy-6-methylheptan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-methylamino]-1-oxo-3-phenylpropan-2-yl]azepane-1-carboxamide?

N-[(2S)-1-[[(2S)-1-[[(2S,3S,5S)-1-cyclohexyl-3,5-dihydroxy-6-methylheptan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-methylamino]-1-oxo-3-phenylpropan-2-yl]azepane-1-carboxamide has a molecular weight of 666.91 g/mol, XLogP of 4.20, 15 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[[(2S)-1-[[(2S,3S,5S)-1-cyclohexyl-3,5-dihydroxy-6-methylheptan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-methylamino]-1-oxo-3-phenylpropan-2-yl]azepane-1-carboxamide is sourced from PubChem (CID 10818164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).