2-amino-3-(4-tert-butylsulfonylphenyl)-N-[1-[[(2S,3S)-1-cyclohexyl-3-hydroxy-5-pyridin-2-yloxypentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]propanamide

C35H50N6O6S — CID 67852155

IUPAC2-amino-3-(4-tert-butylsulfonylphenyl)-N-[1-[[(2S,3S)-1-cyclohexyl-3-hydroxy-5-pyridin-2-yloxypentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]propanamide
SMILESCC(C)(C)S(=O)(=O)c1ccc(CC(N)C(=O)NC(Cc2cnc[nH]2)C(=O)N[C@@H](CC2CCCCC2)[C@@H](O)CCOc2ccccn2)cc1
InChIInChI=1S/C35H50N6O6S/c1-35(2,3)48(45,46)27-14-12-25(13-15-27)19-28(36)33(43)41-30(21-26-22-37-23-39-26)34(44)40-29(20-24-9-5-4-6-10-24)31(42)16-18-47-32-11-7-8-17-38-32/h7-8,11-15,17,22-24,28-31,42H,4-6,9-10,16,18-21,36H2,1-3H3,(H,37,39)(H,40,44)(H,41,43)/t28?,29-,30?,31-/m0/s1
InChIKeyXJFLSHBJOQAFCK-HFBSFZFMSA-N
MW682.89 g/mol
LogP3.26
Rot. Bonds16

About 2-amino-3-(4-tert-butylsulfonylphenyl)-N-[1-[[(2S,3S)-1-cyclohexyl-3-hydroxy-5-pyridin-2-yloxypentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]propanamide

2-amino-3-(4-tert-butylsulfonylphenyl)-N-[1-[[(2S,3S)-1-cyclohexyl-3-hydroxy-5-pyridin-2-yloxypentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]propanamide (PubChem CID 67852155) has the molecular formula C35H50N6O6S and a molecular weight of 682.89 g/mol. Its IUPAC name is 2-amino-3-(4-tert-butylsulfonylphenyl)-N-[1-[[(2S,3S)-1-cyclohexyl-3-hydroxy-5-pyridin-2-yloxypentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]propanamide.

Molecular Properties

Compound Name2-amino-3-(4-tert-butylsulfonylphenyl)-N-[1-[[(2S,3S)-1-cyclohexyl-3-hydroxy-5-pyridin-2-yloxypentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]propanamide
PubChem CID67852155
Molecular FormulaC35H50N6O6S
Molecular Weight682.89 g/mol
Exact Mass682.35
IUPAC Name2-amino-3-(4-tert-butylsulfonylphenyl)-N-[1-[[(2S,3S)-1-cyclohexyl-3-hydroxy-5-pyridin-2-yloxypentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]propanamide
SMILESCC(C)(C)S(=O)(=O)c1ccc(CC(N)C(=O)NC(Cc2cnc[nH]2)C(=O)N[C@@H](CC2CCCCC2)[C@@H](O)CCOc2ccccn2)cc1
InChIInChI=1S/C35H50N6O6S/c1-35(2,3)48(45,46)27-14-12-25(13-15-27)19-28(36)33(43)41-30(21-26-22-37-23-39-26)34(44)40-29(20-24-9-5-4-6-10-24)31(42)16-18-47-32-11-7-8-17-38-32/h7-8,11-15,17,22-24,28-31,42H,4-6,9-10,16,18-21,36H2,1-3H3,(H,37,39)(H,40,44)(H,41,43)/t28?,29-,30?,31-/m0/s1
InChIKeyXJFLSHBJOQAFCK-HFBSFZFMSA-N
XLogP3.26
TPSA189.39 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500682.89
LogP ≤ 53.26
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze 2-amino-3-(4-tert-butylsulfonylphenyl)-N-[1-[[(2S,3S)-1-cyclohexyl-3-hydroxy-5-pyridin-2-yloxypentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]propanamide with MolForge

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Launch Full Analysis

Related Compounds

(2R)-2-amino-N-[1-[[(2S,3S,4S)-1-cyclohexyl-4-cyclopropyl-3,4-dihydroxybutan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-3-phenylpropanamide
CID 67723315
(3S,4S)-4-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-cyclohexyl-3-hydroxy-N-(2-methylpropyl)pentanamide
CID 70368972
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
(2S)-N-[(2S)-1-[[(2S,3S)-1-cyclohexyl-3-hydroxy-6-pyridin-2-ylhexan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-2-(dimethylcarbamoylamino)-3-phenylpropanamide
CID 14724835
(2S)-2-benzyl-3-tert-butylsulfonyl-N-[(2S)-1-[[(2S,3R,4R)-1-cyclohexyl-3,4-dihydroxy-4-phenylbutan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]propanamide
CID 22845071
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
N-[(2S)-1-[[(2S)-1-[[(2S,3S)-1-cyclohexyl-3-hydroxy-6-pyridin-2-ylhexan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-3-methylbutanamide
CID 173002943
2-benzyl-3-tert-butylsulfonyl-N-[(2S)-1-[[(2S,3S,5S)-1-cyclohexyl-3,5-dihydroxy-6-(methanesulfonamido)hexan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]propanamide;hydrochloride
CID 67908896
(2S)-2-benzyl-3-tert-butylsulfonyl-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-4-cyclopropyl-3,4-dihydroxybutan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]propanamide;methanesulfonic acid
CID 131634716
(2S)-2-benzyl-3-tert-butylsulfonyl-N-[(2S)-1-[[(2S,3R,4S)-4-cyclobutyl-1-cyclohexyl-3,4-dihydroxybutan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]propanamide
CID 22845077
4-amino-N-[(2S)-1-[[(2S)-1-[[(2S,3S)-1-cyclohexyl-3,5-dihydroxy-5-methylhexan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]piperidine-1-carboxamide
CID 15021699
N-[(2S)-1-[[(2S)-1-[[(2S,3S,5R)-1-cyclohexyl-3-hydroxy-5-propan-2-ylhept-6-en-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]pyridine-2-carboxamide
CID 22847800

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(4-tert-butylsulfonylphenyl)-N-[1-[[(2S,3S)-1-cyclohexyl-3-hydroxy-5-pyridin-2-yloxypentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]propanamide?
The IUPAC name of 2-amino-3-(4-tert-butylsulfonylphenyl)-N-[1-[[(2S,3S)-1-cyclohexyl-3-hydroxy-5-pyridin-2-yloxypentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]propanamide (CID 67852155) is 2-amino-3-(4-tert-butylsulfonylphenyl)-N-[1-[[(2S,3S)-1-cyclohexyl-3-hydroxy-5-pyridin-2-yloxypentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]propanamide.
What is the SMILES notation for 2-amino-3-(4-tert-butylsulfonylphenyl)-N-[1-[[(2S,3S)-1-cyclohexyl-3-hydroxy-5-pyridin-2-yloxypentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]propanamide?
The canonical SMILES for 2-amino-3-(4-tert-butylsulfonylphenyl)-N-[1-[[(2S,3S)-1-cyclohexyl-3-hydroxy-5-pyridin-2-yloxypentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]propanamide is CC(C)(C)S(=O)(=O)c1ccc(CC(N)C(=O)NC(Cc2cnc[nH]2)C(=O)N[C@@H](CC2CCCCC2)[C@@H](O)CCOc2ccccn2)cc1.
What is the InChIKey of 2-amino-3-(4-tert-butylsulfonylphenyl)-N-[1-[[(2S,3S)-1-cyclohexyl-3-hydroxy-5-pyridin-2-yloxypentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]propanamide?
The InChIKey is XJFLSHBJOQAFCK-HFBSFZFMSA-N. The full InChI is InChI=1S/C35H50N6O6S/c1-35(2,3)48(45,46)27-14-12-25(13-15-27)19-28(36)33(43)41-30(21-26-22-37-23-39-26)34(44)40-29(20-24-9-5-4-6-10-24)31(42)16-18-47-32-11-7-8-17-38-32/h7-8,11-15,17,22-24,28-31,42H,4-6,9-10,16,18-21,36H2,1-3H3,(H,37,39)(H,40,44)(H,41,43)/t28?,29-,30?,31-/m0/s1.
What are the key properties of 2-amino-3-(4-tert-butylsulfonylphenyl)-N-[1-[[(2S,3S)-1-cyclohexyl-3-hydroxy-5-pyridin-2-yloxypentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]propanamide?
2-amino-3-(4-tert-butylsulfonylphenyl)-N-[1-[[(2S,3S)-1-cyclohexyl-3-hydroxy-5-pyridin-2-yloxypentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]propanamide has a molecular weight of 682.89 g/mol, XLogP of 3.26, 16 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(4-tert-butylsulfonylphenyl)-N-[1-[[(2S,3S)-1-cyclohexyl-3-hydroxy-5-pyridin-2-yloxypentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]propanamide is sourced from PubChem (CID 67852155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).