benzyl N-[(2S)-1-[[(3R,4S)-4-amino-5-cyclohexyl-3-hydroxy-1-(2-methylpropoxy)-2-oxo-3-(1,3-thiazol-2-yl)pentyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate

C35H46N4O6S — CID 70041600

IUPACbenzyl N-[(2S)-1-[[(3R,4S)-4-amino-5-cyclohexyl-3-hydroxy-1-(2-methylpropoxy)-2-oxo-3-(1,3-thiazol-2-yl)pentyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
SMILESCC(C)COC(NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)[C@@](O)(c1nccs1)[C@@H](N)CC1CCCCC1
InChIInChI=1S/C35H46N4O6S/c1-24(2)22-44-32(30(40)35(43,33-37-18-19-46-33)29(36)21-26-14-8-4-9-15-26)39-31(41)28(20-25-12-6-3-7-13-25)38-34(42)45-23-27-16-10-5-11-17-27/h3,5-7,10-13,16-19,24,26,28-29,32,43H,4,8-9,14-15,20-23,36H2,1-2H3,(H,38,42)(H,39,41)/t28-,29-,32?,35+/m0/s1
InChIKeyUHWVOOVHOXSNDG-PDDHCSJGSA-N
MW650.84 g/mol
LogP4.85
Rot. Bonds16

About benzyl N-[(2S)-1-[[(3R,4S)-4-amino-5-cyclohexyl-3-hydroxy-1-(2-methylpropoxy)-2-oxo-3-(1,3-thiazol-2-yl)pentyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate

benzyl N-[(2S)-1-[[(3R,4S)-4-amino-5-cyclohexyl-3-hydroxy-1-(2-methylpropoxy)-2-oxo-3-(1,3-thiazol-2-yl)pentyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate (PubChem CID 70041600) has the molecular formula C35H46N4O6S and a molecular weight of 650.84 g/mol. Its IUPAC name is benzyl N-[(2S)-1-[[(3R,4S)-4-amino-5-cyclohexyl-3-hydroxy-1-(2-methylpropoxy)-2-oxo-3-(1,3-thiazol-2-yl)pentyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-1-[[(3R,4S)-4-amino-5-cyclohexyl-3-hydroxy-1-(2-methylpropoxy)-2-oxo-3-(1,3-thiazol-2-yl)pentyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
PubChem CID70041600
Molecular FormulaC35H46N4O6S
Molecular Weight650.84 g/mol
Exact Mass650.31
IUPAC Namebenzyl N-[(2S)-1-[[(3R,4S)-4-amino-5-cyclohexyl-3-hydroxy-1-(2-methylpropoxy)-2-oxo-3-(1,3-thiazol-2-yl)pentyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
SMILESCC(C)COC(NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)[C@@](O)(c1nccs1)[C@@H](N)CC1CCCCC1
InChIInChI=1S/C35H46N4O6S/c1-24(2)22-44-32(30(40)35(43,33-37-18-19-46-33)29(36)21-26-14-8-4-9-15-26)39-31(41)28(20-25-12-6-3-7-13-25)38-34(42)45-23-27-16-10-5-11-17-27/h3,5-7,10-13,16-19,24,26,28-29,32,43H,4,8-9,14-15,20-23,36H2,1-2H3,(H,38,42)(H,39,41)/t28-,29-,32?,35+/m0/s1
InChIKeyUHWVOOVHOXSNDG-PDDHCSJGSA-N
XLogP4.85
TPSA152.87 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500650.84
LogP ≤ 54.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

benzyl N-[(2S)-1-[[2-[[(1R,2S)-3-cyclohexyl-1-hydroxy-1-(1,3-thiazol-2-yl)propan-2-yl]amino]-1-(2-methylpropoxy)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 70041244
2-(2-methylpropoxy)-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetic acid
CID 22843570
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
benzyl N-[(2S)-1-[[(1R)-1-amino-2-hydroxyethyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]carbamate
CID 11793083
benzyl N-[(3R)-3-amino-4-cyclohexylbutan-2-yl]carbamate
CID 67190825
benzyl N-[(2S)-1-[[(2R)-1-(hydroxyamino)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 13386576
(2S)-3-cyclobutyl-2-(phenylmethoxycarbonylamino)propanoic acid
CID 129372179
benzyl 2-[[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate
CID 4054781
benzyl (2S)-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate
CID 14367196
benzyl (2S)-3-cyclohexyl-2-[[(2R)-3-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate
CID 59709687
tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S,3S)-1-cyclohexyl-3-hydroxy-6-methylheptan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 14212887
(4S)-6-methyl-4-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]hept-2-enoic acid
CID 139914099

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-[[(3R,4S)-4-amino-5-cyclohexyl-3-hydroxy-1-(2-methylpropoxy)-2-oxo-3-(1,3-thiazol-2-yl)pentyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-1-[[(3R,4S)-4-amino-5-cyclohexyl-3-hydroxy-1-(2-methylpropoxy)-2-oxo-3-(1,3-thiazol-2-yl)pentyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate (CID 70041600) is benzyl N-[(2S)-1-[[(3R,4S)-4-amino-5-cyclohexyl-3-hydroxy-1-(2-methylpropoxy)-2-oxo-3-(1,3-thiazol-2-yl)pentyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-1-[[(3R,4S)-4-amino-5-cyclohexyl-3-hydroxy-1-(2-methylpropoxy)-2-oxo-3-(1,3-thiazol-2-yl)pentyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-1-[[(3R,4S)-4-amino-5-cyclohexyl-3-hydroxy-1-(2-methylpropoxy)-2-oxo-3-(1,3-thiazol-2-yl)pentyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate is CC(C)COC(NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)[C@@](O)(c1nccs1)[C@@H](N)CC1CCCCC1.
What is the InChIKey of benzyl N-[(2S)-1-[[(3R,4S)-4-amino-5-cyclohexyl-3-hydroxy-1-(2-methylpropoxy)-2-oxo-3-(1,3-thiazol-2-yl)pentyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The InChIKey is UHWVOOVHOXSNDG-PDDHCSJGSA-N. The full InChI is InChI=1S/C35H46N4O6S/c1-24(2)22-44-32(30(40)35(43,33-37-18-19-46-33)29(36)21-26-14-8-4-9-15-26)39-31(41)28(20-25-12-6-3-7-13-25)38-34(42)45-23-27-16-10-5-11-17-27/h3,5-7,10-13,16-19,24,26,28-29,32,43H,4,8-9,14-15,20-23,36H2,1-2H3,(H,38,42)(H,39,41)/t28-,29-,32?,35+/m0/s1.
What are the key properties of benzyl N-[(2S)-1-[[(3R,4S)-4-amino-5-cyclohexyl-3-hydroxy-1-(2-methylpropoxy)-2-oxo-3-(1,3-thiazol-2-yl)pentyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?
benzyl N-[(2S)-1-[[(3R,4S)-4-amino-5-cyclohexyl-3-hydroxy-1-(2-methylpropoxy)-2-oxo-3-(1,3-thiazol-2-yl)pentyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate has a molecular weight of 650.84 g/mol, XLogP of 4.85, 16 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-1-[[(3R,4S)-4-amino-5-cyclohexyl-3-hydroxy-1-(2-methylpropoxy)-2-oxo-3-(1,3-thiazol-2-yl)pentyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate is sourced from PubChem (CID 70041600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).