[(1S,2S)-2-[[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-cyclohexyl-1-(1H-imidazol-2-yl)propyl] acetate

C34H47N7O6 — CID 70052671

IUPAC[(1S,2S)-2-[[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-cyclohexyl-1-(1H-imidazol-2-yl)propyl] acetate
SMILESCC(=O)O[C@H](c1ncc[nH]1)[C@H](CC1CCCCC1)N(C(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)[C@@H](Cc1cnc[nH]1)C(N)=O
InChIInChI=1S/C34H47N7O6/c1-22(42)46-29(31-37-15-16-38-31)27(18-24-13-9-6-10-14-24)41(28(30(35)43)19-25-20-36-21-39-25)32(44)26(17-23-11-7-5-8-12-23)40-33(45)47-34(2,3)4/h5,7-8,11-12,15-16,20-21,24,26-29H,6,9-10,13-14,17-19H2,1-4H3,(H2,35,43)(H,36,39)(H,37,38)(H,40,45)/t26-,27-,28-,29-/m0/s1
InChIKeyQOXJOJAPKSZUIL-DZUOILHNSA-N
MW649.79 g/mol
LogP4.14
Rot. Bonds14

About [(1S,2S)-2-[[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-cyclohexyl-1-(1H-imidazol-2-yl)propyl] acetate

[(1S,2S)-2-[[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-cyclohexyl-1-(1H-imidazol-2-yl)propyl] acetate (PubChem CID 70052671) has the molecular formula C34H47N7O6 and a molecular weight of 649.79 g/mol. Its IUPAC name is [(1S,2S)-2-[[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-cyclohexyl-1-(1H-imidazol-2-yl)propyl] acetate.

Molecular Properties

Compound Name[(1S,2S)-2-[[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-cyclohexyl-1-(1H-imidazol-2-yl)propyl] acetate
PubChem CID70052671
Molecular FormulaC34H47N7O6
Molecular Weight649.79 g/mol
Exact Mass649.36
IUPAC Name[(1S,2S)-2-[[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-cyclohexyl-1-(1H-imidazol-2-yl)propyl] acetate
SMILESCC(=O)O[C@H](c1ncc[nH]1)[C@H](CC1CCCCC1)N(C(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)[C@@H](Cc1cnc[nH]1)C(N)=O
InChIInChI=1S/C34H47N7O6/c1-22(42)46-29(31-37-15-16-38-31)27(18-24-13-9-6-10-14-24)41(28(30(35)43)19-25-20-36-21-39-25)32(44)26(17-23-11-7-5-8-12-23)40-33(45)47-34(2,3)4/h5,7-8,11-12,15-16,20-21,24,26-29H,6,9-10,13-14,17-19H2,1-4H3,(H2,35,43)(H,36,39)(H,37,38)(H,40,45)/t26-,27-,28-,29-/m0/s1
InChIKeyQOXJOJAPKSZUIL-DZUOILHNSA-N
XLogP4.14
TPSA185.39 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500649.79
LogP ≤ 54.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze [(1S,2S)-2-[[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-cyclohexyl-1-(1H-imidazol-2-yl)propyl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[(2S)-1-[[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-[(1S,2S)-3-cyclohexyl-1-hydroxy-1-(1H-imidazol-2-yl)propan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 54569192
N-[(2S)-1-[[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-[(1R,2S)-3-cyclohexyl-1-hydroxy-1-(1H-imidazol-2-yl)propan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]morpholine-4-carboxamide
CID 70053467
tert-butyl N-[(2S)-1-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]-[3-cyclohexyl-1-hydroxy-1-(1,3-thiazol-2-yl)propan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 70054463
tert-butyl N-[6-[[(2S)-1-[[(2S)-1-[[(1R,2S)-3-cyclohexyl-1-hydroxy-1-(1H-imidazol-2-yl)propan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-6-oxohexyl]carbamate
CID 15021506
tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S,3S)-1-cyclohexyl-3-hydroxy-5-pyridin-2-ylsulfanylpentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 10417128
methyl 3-(1H-imidazol-5-yl)-2-[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]propanoate
CID 14560189
tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-cyclohexyl-5-(cyclohexylmethyl)-3-hydroxy-6-(methylamino)-6-oxohexan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 174531740
2-[5-[(2R,3S)-4-cyclohexyl-2-hydroxy-3-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]propanoyl]amino]butyl]sulfanyltetrazol-1-yl]acetic acid
CID 15172685
N-[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]-2-benzyl-N-[(1R,2S)-3-cyclohexyl-1-hydroxy-1-(1H-imidazol-2-yl)propan-2-yl]-3-phenylpropanamide
CID 70055217
(3S)-2-cyclohexyl-2-hydroxy-3-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]propanoyl]amino]butanoic acid
CID 70362533
tert-butyl (2R,3S)-3-[[2-[(2-amino-3-phenylpropanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-cyclohexyl-2-hydroxy-2-(1,3-thiazol-2-yl)butanoate
CID 56979735
tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S,3R)-1-cyclohexyl-3-hydroxy-4-[[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]butan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 15172675

Frequently Asked Questions

What is the IUPAC name of [(1S,2S)-2-[[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-cyclohexyl-1-(1H-imidazol-2-yl)propyl] acetate?
The IUPAC name of [(1S,2S)-2-[[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-cyclohexyl-1-(1H-imidazol-2-yl)propyl] acetate (CID 70052671) is [(1S,2S)-2-[[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-cyclohexyl-1-(1H-imidazol-2-yl)propyl] acetate.
What is the SMILES notation for [(1S,2S)-2-[[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-cyclohexyl-1-(1H-imidazol-2-yl)propyl] acetate?
The canonical SMILES for [(1S,2S)-2-[[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-cyclohexyl-1-(1H-imidazol-2-yl)propyl] acetate is CC(=O)O[C@H](c1ncc[nH]1)[C@H](CC1CCCCC1)N(C(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)[C@@H](Cc1cnc[nH]1)C(N)=O.
What is the InChIKey of [(1S,2S)-2-[[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-cyclohexyl-1-(1H-imidazol-2-yl)propyl] acetate?
The InChIKey is QOXJOJAPKSZUIL-DZUOILHNSA-N. The full InChI is InChI=1S/C34H47N7O6/c1-22(42)46-29(31-37-15-16-38-31)27(18-24-13-9-6-10-14-24)41(28(30(35)43)19-25-20-36-21-39-25)32(44)26(17-23-11-7-5-8-12-23)40-33(45)47-34(2,3)4/h5,7-8,11-12,15-16,20-21,24,26-29H,6,9-10,13-14,17-19H2,1-4H3,(H2,35,43)(H,36,39)(H,37,38)(H,40,45)/t26-,27-,28-,29-/m0/s1.
What are the key properties of [(1S,2S)-2-[[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-cyclohexyl-1-(1H-imidazol-2-yl)propyl] acetate?
[(1S,2S)-2-[[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-cyclohexyl-1-(1H-imidazol-2-yl)propyl] acetate has a molecular weight of 649.79 g/mol, XLogP of 4.14, 14 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S)-2-[[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-cyclohexyl-1-(1H-imidazol-2-yl)propyl] acetate is sourced from PubChem (CID 70052671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).