[(2S)-1-[[(2S)-1-[[(2S,3R,5S)-1-cyclohexyl-5-ethyl-3-hydroxy-6-methylheptan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamic acid

C32H49N5O5 — CID 67876591

About [(2S)-1-[[(2S)-1-[[(2S,3R,5S)-1-cyclohexyl-5-ethyl-3-hydroxy-6-methylheptan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamic acid

[(2S)-1-[[(2S)-1-[[(2S,3R,5S)-1-cyclohexyl-5-ethyl-3-hydroxy-6-methylheptan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamic acid (PubChem CID 67876591) has the molecular formula C32H49N5O5 and a molecular weight of 583.77 g/mol. Its IUPAC name is [(2S)-1-[[(2S)-1-[[(2S,3R,5S)-1-cyclohexyl-5-ethyl-3-hydroxy-6-methylheptan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamic acid.

Molecular Properties

• Compound Name: [(2S)-1-[[(2S)-1-[[(2S,3R,5S)-1-cyclohexyl-5-ethyl-3-hydroxy-6-methylheptan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamic acid
• PubChem CID: 67876591
• Molecular Formula: C32H49N5O5
• Molecular Weight: 583.77 g/mol
• Exact Mass: 583.37
• IUPAC Name: [(2S)-1-[[(2S)-1-[[(2S,3R,5S)-1-cyclohexyl-5-ethyl-3-hydroxy-6-methylheptan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamic acid
• SMILES: CCC(C[C@@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)O)C(C)C
• InChI: InChI=1S/C32H49N5O5/c1-4-24(21(2)3)17-29(38)26(15-22-11-7-5-8-12-22)35-31(40)28(18-25-19-33-20-34-25)36-30(39)27(37-32(41)42)16-23-13-9-6-10-14-23/h6,9-10,13-14,19-22,24,26-29,37-38H,4-5,7-8,11-12,15-18H2,1-3H3,(H,33,34)(H,35,40)(H,36,39)(H,41,42)/t24?,26-,27-,28-,29+/m0/s1
• InChIKey: ZXQIEXZKBGGZHD-HEPVHAGRSA-N
• XLogP: 4.20
• TPSA: 156.44 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 5
• Rotatable Bonds: 16
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.77
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[[(2S)-1-[[(2S,3R,5S)-1-cyclohexyl-5-ethyl-3-hydroxy-6-methylheptan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamic acid?

The IUPAC name of [(2S)-1-[[(2S)-1-[[(2S,3R,5S)-1-cyclohexyl-5-ethyl-3-hydroxy-6-methylheptan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamic acid (CID 67876591) is [(2S)-1-[[(2S)-1-[[(2S,3R,5S)-1-cyclohexyl-5-ethyl-3-hydroxy-6-methylheptan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamic acid.

What is the SMILES notation for [(2S)-1-[[(2S)-1-[[(2S,3R,5S)-1-cyclohexyl-5-ethyl-3-hydroxy-6-methylheptan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamic acid?

The canonical SMILES for [(2S)-1-[[(2S)-1-[[(2S,3R,5S)-1-cyclohexyl-5-ethyl-3-hydroxy-6-methylheptan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamic acid is CCC(C[C@@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)O)C(C)C.

What is the InChIKey of [(2S)-1-[[(2S)-1-[[(2S,3R,5S)-1-cyclohexyl-5-ethyl-3-hydroxy-6-methylheptan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamic acid?

The InChIKey is ZXQIEXZKBGGZHD-HEPVHAGRSA-N. The full InChI is InChI=1S/C32H49N5O5/c1-4-24(21(2)3)17-29(38)26(15-22-11-7-5-8-12-22)35-31(40)28(18-25-19-33-20-34-25)36-30(39)27(37-32(41)42)16-23-13-9-6-10-14-23/h6,9-10,13-14,19-22,24,26-29,37-38H,4-5,7-8,11-12,15-18H2,1-3H3,(H,33,34)(H,35,40)(H,36,39)(H,41,42)/t24?,26-,27-,28-,29+/m0/s1.

What are the key properties of [(2S)-1-[[(2S)-1-[[(2S,3R,5S)-1-cyclohexyl-5-ethyl-3-hydroxy-6-methylheptan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamic acid?

[(2S)-1-[[(2S)-1-[[(2S,3R,5S)-1-cyclohexyl-5-ethyl-3-hydroxy-6-methylheptan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamic acid has a molecular weight of 583.77 g/mol, XLogP of 4.20, 16 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[[(2S)-1-[[(2S,3R,5S)-1-cyclohexyl-5-ethyl-3-hydroxy-6-methylheptan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamic acid is sourced from PubChem (CID 67876591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).