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

C25H35N3O4 — CID 68792623

IUPAC[(2S)-1-[[(2S,4S,5S)-5-amino-4-hydroxy-1,6-diphenylhexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid
SMILESCC(C)(C)[C@H](NC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C[C@H](O)[C@@H](N)Cc1ccccc1
InChIInChI=1S/C25H35N3O4/c1-25(2,3)22(28-24(31)32)23(30)27-19(14-17-10-6-4-7-11-17)16-21(29)20(26)15-18-12-8-5-9-13-18/h4-13,19-22,28-29H,14-16,26H2,1-3H3,(H,27,30)(H,31,32)/t19-,20-,21-,22+/m0/s1
InChIKeyKRVMLEQGLJAUAE-MYGLTJDJSA-N
MW441.57 g/mol
LogP2.72
Rot. Bonds10

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

[(2S)-1-[[(2S,4S,5S)-5-amino-4-hydroxy-1,6-diphenylhexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid (PubChem CID 68792623) has the molecular formula C25H35N3O4 and a molecular weight of 441.57 g/mol. Its IUPAC name is [(2S)-1-[[(2S,4S,5S)-5-amino-4-hydroxy-1,6-diphenylhexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid.

Molecular Properties

Compound Name[(2S)-1-[[(2S,4S,5S)-5-amino-4-hydroxy-1,6-diphenylhexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid
PubChem CID68792623
Molecular FormulaC25H35N3O4
Molecular Weight441.57 g/mol
Exact Mass441.26
IUPAC Name[(2S)-1-[[(2S,4S,5S)-5-amino-4-hydroxy-1,6-diphenylhexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid
SMILESCC(C)(C)[C@H](NC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C[C@H](O)[C@@H](N)Cc1ccccc1
InChIInChI=1S/C25H35N3O4/c1-25(2,3)22(28-24(31)32)23(30)27-19(14-17-10-6-4-7-11-17)16-21(29)20(26)15-18-12-8-5-9-13-18/h4-13,19-22,28-29H,14-16,26H2,1-3H3,(H,27,30)(H,31,32)/t19-,20-,21-,22+/m0/s1
InChIKeyKRVMLEQGLJAUAE-MYGLTJDJSA-N
XLogP2.72
TPSA124.68 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.57
LogP ≤ 52.72
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Analyze [(2S)-1-[[(2S,4S,5S)-5-amino-4-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-[2-[(2S,3S)-3-amino-2-hydroxy-4-phenylbutyl]-2-benzylhydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid
CID 68686494
[(2S,4S,5S)-5-amino-4-hydroxy-7,7-dimethyl-1,6-diphenyloctan-2-yl]carbamic acid
CID 66832312
tert-butyl N-(5-amino-4-hydroxy-1,6-diphenylhexan-2-yl)carbamate;2,3-dihydroxybutanedioic acid
CID 19068494
[(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,3S,5S)-5-[(2-amino-3-methylbutanoyl)amino]-3-hydroxy-1,6-diphenylhexan-2-yl]carbamic acid
CID 134262506
[(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
[(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
methyl N-[(2S)-1-[[(2S,4S,5S)-5-(9H-fluoren-9-ylmethoxycarbonylamino)-4-hydroxy-1,6-diphenylhexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 86726165
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
[(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
(2R,4S,5S)-5-amino-N-(3,3-dimethylbutyl)-4-hydroxy-2-methyl-6-phenylhexanamide
CID 68890142

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[[(2S,4S,5S)-5-amino-4-hydroxy-1,6-diphenylhexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid?
The IUPAC name of [(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) is [(2S)-1-[[(2S,4S,5S)-5-amino-4-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,4S,5S)-5-amino-4-hydroxy-1,6-diphenylhexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid?
The canonical SMILES for [(2S)-1-[[(2S,4S,5S)-5-amino-4-hydroxy-1,6-diphenylhexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid is CC(C)(C)[C@H](NC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C[C@H](O)[C@@H](N)Cc1ccccc1.
What is the InChIKey of [(2S)-1-[[(2S,4S,5S)-5-amino-4-hydroxy-1,6-diphenylhexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid?
The InChIKey is KRVMLEQGLJAUAE-MYGLTJDJSA-N. The full InChI is InChI=1S/C25H35N3O4/c1-25(2,3)22(28-24(31)32)23(30)27-19(14-17-10-6-4-7-11-17)16-21(29)20(26)15-18-12-8-5-9-13-18/h4-13,19-22,28-29H,14-16,26H2,1-3H3,(H,27,30)(H,31,32)/t19-,20-,21-,22+/m0/s1.
What are the key properties of [(2S)-1-[[(2S,4S,5S)-5-amino-4-hydroxy-1,6-diphenylhexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid?
[(2S)-1-[[(2S,4S,5S)-5-amino-4-hydroxy-1,6-diphenylhexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid has a molecular weight of 441.57 g/mol, XLogP of 2.72, 10 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[[(2S,4S,5S)-5-amino-4-hydroxy-1,6-diphenylhexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid is sourced from PubChem (CID 68792623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).