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

C32H45N7O5 — CID 54569192

IUPACtert-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
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N([C@@H](Cc1cnc[nH]1)C(N)=O)[C@@H](CC1CCCCC1)[C@H](O)c1ncc[nH]1
InChIInChI=1S/C32H45N7O5/c1-32(2,3)44-31(43)38-24(16-21-10-6-4-7-11-21)30(42)39(26(28(33)41)18-23-19-34-20-37-23)25(17-22-12-8-5-9-13-22)27(40)29-35-14-15-36-29/h4,6-7,10-11,14-15,19-20,22,24-27,40H,5,8-9,12-13,16-18H2,1-3H3,(H2,33,41)(H,34,37)(H,35,36)(H,38,43)/t24-,25-,26-,27-/m0/s1
InChIKeyZWAKHEDYLYQHTG-FWEHEUNISA-N
MW607.76 g/mol
LogP3.57
Rot. Bonds13

About 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

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 (PubChem CID 54569192) has the molecular formula C32H45N7O5 and a molecular weight of 607.76 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID54569192
Molecular FormulaC32H45N7O5
Molecular Weight607.76 g/mol
Exact Mass607.35
IUPAC Nametert-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
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N([C@@H](Cc1cnc[nH]1)C(N)=O)[C@@H](CC1CCCCC1)[C@H](O)c1ncc[nH]1
InChIInChI=1S/C32H45N7O5/c1-32(2,3)44-31(43)38-24(16-21-10-6-4-7-11-21)30(42)39(26(28(33)41)18-23-19-34-20-37-23)25(17-22-12-8-5-9-13-22)27(40)29-35-14-15-36-29/h4,6-7,10-11,14-15,19-20,22,24-27,40H,5,8-9,12-13,16-18H2,1-3H3,(H2,33,41)(H,34,37)(H,35,36)(H,38,43)/t24-,25-,26-,27-/m0/s1
InChIKeyZWAKHEDYLYQHTG-FWEHEUNISA-N
XLogP3.57
TPSA179.32 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500607.76
LogP ≤ 53.57
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

[(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
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
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
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
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,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
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
(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
benzyl 3-[[(2R,4S,5S)-6-cyclohexyl-4-hydroxy-5-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]propanoyl]amino]-2-(2-methylpropyl)hexanoyl]amino]propanoate
CID 15708312

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N([C@@H](Cc1cnc[nH]1)C(N)=O)[C@@H](CC1CCCCC1)[C@H](O)c1ncc[nH]1.
What is the InChIKey of 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?
The InChIKey is ZWAKHEDYLYQHTG-FWEHEUNISA-N. The full InChI is InChI=1S/C32H45N7O5/c1-32(2,3)44-31(43)38-24(16-21-10-6-4-7-11-21)30(42)39(26(28(33)41)18-23-19-34-20-37-23)25(17-22-12-8-5-9-13-22)27(40)29-35-14-15-36-29/h4,6-7,10-11,14-15,19-20,22,24-27,40H,5,8-9,12-13,16-18H2,1-3H3,(H2,33,41)(H,34,37)(H,35,36)(H,38,43)/t24-,25-,26-,27-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 607.76 g/mol, XLogP of 3.57, 13 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 54569192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).