[(2S)-1-[[(2R)-3-[[(2S,3S,5S)-1-cyclohexyl-3-hydroxy-5-propan-2-ylhept-6-en-2-yl]amino]-2-(1H-imidazol-5-ylmethyl)-3-oxopropyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamic acid

C33H49N5O5 — CID 70384406

About [(2S)-1-[[(2R)-3-[[(2S,3S,5S)-1-cyclohexyl-3-hydroxy-5-propan-2-ylhept-6-en-2-yl]amino]-2-(1H-imidazol-5-ylmethyl)-3-oxopropyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamic acid

[(2S)-1-[[(2R)-3-[[(2S,3S,5S)-1-cyclohexyl-3-hydroxy-5-propan-2-ylhept-6-en-2-yl]amino]-2-(1H-imidazol-5-ylmethyl)-3-oxopropyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamic acid (PubChem CID 70384406) has the molecular formula C33H49N5O5 and a molecular weight of 595.79 g/mol. Its IUPAC name is [(2S)-1-[[(2R)-3-[[(2S,3S,5S)-1-cyclohexyl-3-hydroxy-5-propan-2-ylhept-6-en-2-yl]amino]-2-(1H-imidazol-5-ylmethyl)-3-oxopropyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamic acid.

Molecular Properties

• Compound Name: [(2S)-1-[[(2R)-3-[[(2S,3S,5S)-1-cyclohexyl-3-hydroxy-5-propan-2-ylhept-6-en-2-yl]amino]-2-(1H-imidazol-5-ylmethyl)-3-oxopropyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamic acid
• PubChem CID: 70384406
• Molecular Formula: C33H49N5O5
• Molecular Weight: 595.79 g/mol
• Exact Mass: 595.37
• IUPAC Name: [(2S)-1-[[(2R)-3-[[(2S,3S,5S)-1-cyclohexyl-3-hydroxy-5-propan-2-ylhept-6-en-2-yl]amino]-2-(1H-imidazol-5-ylmethyl)-3-oxopropyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamic acid
• SMILES: C=C[C@@H](C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@@H](CNC(=O)[C@H](Cc1ccccc1)NC(=O)O)Cc1cnc[nH]1)C(C)C
• InChI: InChI=1S/C33H49N5O5/c1-4-25(22(2)3)18-30(39)28(15-23-11-7-5-8-12-23)37-31(40)26(17-27-20-34-21-36-27)19-35-32(41)29(38-33(42)43)16-24-13-9-6-10-14-24/h4,6,9-10,13-14,20-23,25-26,28-30,38-39H,1,5,7-8,11-12,15-19H2,2-3H3,(H,34,36)(H,35,41)(H,37,40)(H,42,43)/t25-,26+,28-,29-,30-/m0/s1
• InChIKey: UOQVXQGMSQXEEO-FKKILGMSSA-N
• XLogP: 4.23
• TPSA: 156.44 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 5
• Rotatable Bonds: 17
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.79
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[[(2R)-3-[[(2S,3S,5S)-1-cyclohexyl-3-hydroxy-5-propan-2-ylhept-6-en-2-yl]amino]-2-(1H-imidazol-5-ylmethyl)-3-oxopropyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamic acid?

The IUPAC name of [(2S)-1-[[(2R)-3-[[(2S,3S,5S)-1-cyclohexyl-3-hydroxy-5-propan-2-ylhept-6-en-2-yl]amino]-2-(1H-imidazol-5-ylmethyl)-3-oxopropyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamic acid (CID 70384406) is [(2S)-1-[[(2R)-3-[[(2S,3S,5S)-1-cyclohexyl-3-hydroxy-5-propan-2-ylhept-6-en-2-yl]amino]-2-(1H-imidazol-5-ylmethyl)-3-oxopropyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamic acid.

What is the SMILES notation for [(2S)-1-[[(2R)-3-[[(2S,3S,5S)-1-cyclohexyl-3-hydroxy-5-propan-2-ylhept-6-en-2-yl]amino]-2-(1H-imidazol-5-ylmethyl)-3-oxopropyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamic acid?

The canonical SMILES for [(2S)-1-[[(2R)-3-[[(2S,3S,5S)-1-cyclohexyl-3-hydroxy-5-propan-2-ylhept-6-en-2-yl]amino]-2-(1H-imidazol-5-ylmethyl)-3-oxopropyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamic acid is C=C[C@@H](C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@@H](CNC(=O)[C@H](Cc1ccccc1)NC(=O)O)Cc1cnc[nH]1)C(C)C.

What is the InChIKey of [(2S)-1-[[(2R)-3-[[(2S,3S,5S)-1-cyclohexyl-3-hydroxy-5-propan-2-ylhept-6-en-2-yl]amino]-2-(1H-imidazol-5-ylmethyl)-3-oxopropyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamic acid?

The InChIKey is UOQVXQGMSQXEEO-FKKILGMSSA-N. The full InChI is InChI=1S/C33H49N5O5/c1-4-25(22(2)3)18-30(39)28(15-23-11-7-5-8-12-23)37-31(40)26(17-27-20-34-21-36-27)19-35-32(41)29(38-33(42)43)16-24-13-9-6-10-14-24/h4,6,9-10,13-14,20-23,25-26,28-30,38-39H,1,5,7-8,11-12,15-19H2,2-3H3,(H,34,36)(H,35,41)(H,37,40)(H,42,43)/t25-,26+,28-,29-,30-/m0/s1.

What are the key properties of [(2S)-1-[[(2R)-3-[[(2S,3S,5S)-1-cyclohexyl-3-hydroxy-5-propan-2-ylhept-6-en-2-yl]amino]-2-(1H-imidazol-5-ylmethyl)-3-oxopropyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamic acid?

[(2S)-1-[[(2R)-3-[[(2S,3S,5S)-1-cyclohexyl-3-hydroxy-5-propan-2-ylhept-6-en-2-yl]amino]-2-(1H-imidazol-5-ylmethyl)-3-oxopropyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamic acid has a molecular weight of 595.79 g/mol, XLogP of 4.23, 17 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[[(2R)-3-[[(2S,3S,5S)-1-cyclohexyl-3-hydroxy-5-propan-2-ylhept-6-en-2-yl]amino]-2-(1H-imidazol-5-ylmethyl)-3-oxopropyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamic acid is sourced from PubChem (CID 70384406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).