[(2S)-1-[[(2S,3S,5S)-5-[(3,5-dimethyl-1,2-oxazole-4-carbonyl)amino]-3-hydroxy-1,6-diphenylhexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid

C31H40N4O6 — CID 68794886

IUPAC[(2S)-1-[[(2S,3S,5S)-5-[(3,5-dimethyl-1,2-oxazole-4-carbonyl)amino]-3-hydroxy-1,6-diphenylhexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid
SMILESCc1noc(C)c1C(=O)N[C@@H](Cc1ccccc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)O)C(C)(C)C
InChIInChI=1S/C31H40N4O6/c1-19-26(20(2)41-35-19)28(37)32-23(16-21-12-8-6-9-13-21)18-25(36)24(17-22-14-10-7-11-15-22)33-29(38)27(31(3,4)5)34-30(39)40/h6-15,23-25,27,34,36H,16-18H2,1-5H3,(H,32,37)(H,33,38)(H,39,40)/t23-,24-,25-,27+/m0/s1
InChIKeyFWKBVSQUQBEXQJ-MVVJZGTDSA-N
MW564.68 g/mol
LogP3.79
Rot. Bonds12

About [(2S)-1-[[(2S,3S,5S)-5-[(3,5-dimethyl-1,2-oxazole-4-carbonyl)amino]-3-hydroxy-1,6-diphenylhexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid

[(2S)-1-[[(2S,3S,5S)-5-[(3,5-dimethyl-1,2-oxazole-4-carbonyl)amino]-3-hydroxy-1,6-diphenylhexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid (PubChem CID 68794886) has the molecular formula C31H40N4O6 and a molecular weight of 564.68 g/mol. Its IUPAC name is [(2S)-1-[[(2S,3S,5S)-5-[(3,5-dimethyl-1,2-oxazole-4-carbonyl)amino]-3-hydroxy-1,6-diphenylhexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid.

Molecular Properties

Compound Name[(2S)-1-[[(2S,3S,5S)-5-[(3,5-dimethyl-1,2-oxazole-4-carbonyl)amino]-3-hydroxy-1,6-diphenylhexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid
PubChem CID68794886
Molecular FormulaC31H40N4O6
Molecular Weight564.68 g/mol
Exact Mass564.29
IUPAC Name[(2S)-1-[[(2S,3S,5S)-5-[(3,5-dimethyl-1,2-oxazole-4-carbonyl)amino]-3-hydroxy-1,6-diphenylhexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid
SMILESCc1noc(C)c1C(=O)N[C@@H](Cc1ccccc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)O)C(C)(C)C
InChIInChI=1S/C31H40N4O6/c1-19-26(20(2)41-35-19)28(37)32-23(16-21-12-8-6-9-13-21)18-25(36)24(17-22-14-10-7-11-15-22)33-29(38)27(31(3,4)5)34-30(39)40/h6-15,23-25,27,34,36H,16-18H2,1-5H3,(H,32,37)(H,33,38)(H,39,40)/t23-,24-,25-,27+/m0/s1
InChIKeyFWKBVSQUQBEXQJ-MVVJZGTDSA-N
XLogP3.79
TPSA153.79 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.68
LogP ≤ 53.79
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze [(2S)-1-[[(2S,3S,5S)-5-[(3,5-dimethyl-1,2-oxazole-4-carbonyl)amino]-3-hydroxy-1,6-diphenylhexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid with MolForge

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Related Compounds

[(2S)-1-[[(2S,3R,5S)-3-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,6-diphenylhexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid
CID 68792572
[(2S)-1-[[(2S,3R,5S)-3-hydroxy-5-[(1-methylpyrrole-2-carbonyl)amino]-1,6-diphenylhexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid
CID 68792953
[(2S)-1-[[(2S,4S,5S)-5-amino-4-hydroxy-1,6-diphenylhexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid
CID 68792623
[(2S,3S,5S)-3-hydroxy-5-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-1-phenyl-6-(4-pyridin-4-ylphenyl)hexan-2-yl]carbamic acid
CID 68792641
[(2S)-1-[[(2S,5S)-4-hydroxy-5-[[(2S)-2-(methanesulfonamido)-3,3-dimethylbutanoyl]amino]-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid
CID 67406667
methyl N-[(2S)-1-[[(2S,3S,5S)-3-hydroxy-1-[4-[4-(hydroxymethyl)phenyl]phenyl]-5-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-6-phenylhexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 56594497
[2-[[(2S,3R,5S)-3-hydroxy-5-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-1-phenyl-6-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-1-(methoxycarbonylamino)-2-oxoethyl]carbamic acid
CID 87388146
[2-[[(2S,3S,5S)-3-hydroxy-5-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-1-phenyl-6-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-1-(methoxycarbonylamino)-2-oxoethyl]carbamic acid
CID 87388145
[(2S,3R,5S)-3-hydroxy-5-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-6-[4-(5-methyl-2-pyridinyl)phenyl]-1-phenylhexan-2-yl]carbamic acid
CID 68792783
[(2S,3S,5S)-5-[(2-amino-3-methylbutanoyl)amino]-3-hydroxy-1,6-diphenylhexan-2-yl]carbamic acid
CID 134262506
tert-butyl N-[5-[[3,3-dimethyl-2-(1,3-thiazol-5-ylmethoxycarbonylamino)butanoyl]amino]-4-hydroxy-1,6-diphenylhexan-2-yl]carbamate
CID 69256917
3,5-dimethyl-N-(4-phenylbutan-2-yl)-1,2-oxazole-4-carboxamide
CID 17218078

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[[(2S,3S,5S)-5-[(3,5-dimethyl-1,2-oxazole-4-carbonyl)amino]-3-hydroxy-1,6-diphenylhexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid?
The IUPAC name of [(2S)-1-[[(2S,3S,5S)-5-[(3,5-dimethyl-1,2-oxazole-4-carbonyl)amino]-3-hydroxy-1,6-diphenylhexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid (CID 68794886) is [(2S)-1-[[(2S,3S,5S)-5-[(3,5-dimethyl-1,2-oxazole-4-carbonyl)amino]-3-hydroxy-1,6-diphenylhexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid.
What is the SMILES notation for [(2S)-1-[[(2S,3S,5S)-5-[(3,5-dimethyl-1,2-oxazole-4-carbonyl)amino]-3-hydroxy-1,6-diphenylhexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid?
The canonical SMILES for [(2S)-1-[[(2S,3S,5S)-5-[(3,5-dimethyl-1,2-oxazole-4-carbonyl)amino]-3-hydroxy-1,6-diphenylhexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid is Cc1noc(C)c1C(=O)N[C@@H](Cc1ccccc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)O)C(C)(C)C.
What is the InChIKey of [(2S)-1-[[(2S,3S,5S)-5-[(3,5-dimethyl-1,2-oxazole-4-carbonyl)amino]-3-hydroxy-1,6-diphenylhexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid?
The InChIKey is FWKBVSQUQBEXQJ-MVVJZGTDSA-N. The full InChI is InChI=1S/C31H40N4O6/c1-19-26(20(2)41-35-19)28(37)32-23(16-21-12-8-6-9-13-21)18-25(36)24(17-22-14-10-7-11-15-22)33-29(38)27(31(3,4)5)34-30(39)40/h6-15,23-25,27,34,36H,16-18H2,1-5H3,(H,32,37)(H,33,38)(H,39,40)/t23-,24-,25-,27+/m0/s1.
What are the key properties of [(2S)-1-[[(2S,3S,5S)-5-[(3,5-dimethyl-1,2-oxazole-4-carbonyl)amino]-3-hydroxy-1,6-diphenylhexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid?
[(2S)-1-[[(2S,3S,5S)-5-[(3,5-dimethyl-1,2-oxazole-4-carbonyl)amino]-3-hydroxy-1,6-diphenylhexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid has a molecular weight of 564.68 g/mol, XLogP of 3.79, 12 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[[(2S,3S,5S)-5-[(3,5-dimethyl-1,2-oxazole-4-carbonyl)amino]-3-hydroxy-1,6-diphenylhexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid is sourced from PubChem (CID 68794886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).