(2S)-2-amino-N-[(2S,3R)-4-[(1S,2R)-2-(tert-butylcarbamoyl)cyclohexyl]-3-hydroxy-1-phenylbutan-2-yl]butanediamide

C25H40N4O4 — CID 70050099

IUPAC(2S)-2-amino-N-[(2S,3R)-4-[(1S,2R)-2-(tert-butylcarbamoyl)cyclohexyl]-3-hydroxy-1-phenylbutan-2-yl]butanediamide
SMILESCC(C)(C)NC(=O)[C@@H]1CCCC[C@H]1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CC(N)=O
InChIInChI=1S/C25H40N4O4/c1-25(2,3)29-23(32)18-12-8-7-11-17(18)14-21(30)20(13-16-9-5-4-6-10-16)28-24(33)19(26)15-22(27)31/h4-6,9-10,17-21,30H,7-8,11-15,26H2,1-3H3,(H2,27,31)(H,28,33)(H,29,32)/t17-,18+,19-,20-,21+/m0/s1
InChIKeyREXQPECODQZKFA-HGJUEJDCSA-N
MW460.62 g/mol
LogP1.39
Rot. Bonds10

About (2S)-2-amino-N-[(2S,3R)-4-[(1S,2R)-2-(tert-butylcarbamoyl)cyclohexyl]-3-hydroxy-1-phenylbutan-2-yl]butanediamide

(2S)-2-amino-N-[(2S,3R)-4-[(1S,2R)-2-(tert-butylcarbamoyl)cyclohexyl]-3-hydroxy-1-phenylbutan-2-yl]butanediamide (PubChem CID 70050099) has the molecular formula C25H40N4O4 and a molecular weight of 460.62 g/mol. Its IUPAC name is (2S)-2-amino-N-[(2S,3R)-4-[(1S,2R)-2-(tert-butylcarbamoyl)cyclohexyl]-3-hydroxy-1-phenylbutan-2-yl]butanediamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[(2S,3R)-4-[(1S,2R)-2-(tert-butylcarbamoyl)cyclohexyl]-3-hydroxy-1-phenylbutan-2-yl]butanediamide
PubChem CID70050099
Molecular FormulaC25H40N4O4
Molecular Weight460.62 g/mol
Exact Mass460.30
IUPAC Name(2S)-2-amino-N-[(2S,3R)-4-[(1S,2R)-2-(tert-butylcarbamoyl)cyclohexyl]-3-hydroxy-1-phenylbutan-2-yl]butanediamide
SMILESCC(C)(C)NC(=O)[C@@H]1CCCC[C@H]1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CC(N)=O
InChIInChI=1S/C25H40N4O4/c1-25(2,3)29-23(32)18-12-8-7-11-17(18)14-21(30)20(13-16-9-5-4-6-10-16)28-24(33)19(26)15-22(27)31/h4-6,9-10,17-21,30H,7-8,11-15,26H2,1-3H3,(H2,27,31)(H,28,33)(H,29,32)/t17-,18+,19-,20-,21+/m0/s1
InChIKeyREXQPECODQZKFA-HGJUEJDCSA-N
XLogP1.39
TPSA147.54 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.62
LogP ≤ 51.39
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl N-[(2S)-1-[[4-[2-(tert-butylcarbamoyl)cyclohexyl]-3-hydroxy-1-phenylbutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 70059174
(2S)-N-[(2S,3R)-4-[(2S,3aS,6aS)-2-(tert-butylcarbamoyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-3-hydroxy-1-phenylbutan-2-yl]-2-aminobutanediamide
CID 70043572
(2S)-N-[(2S,3R)-4-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1-phenylbutan-2-yl]-2-aminobutanediamide
CID 10098023
(2S)-2-amino-N-[(2S,3S)-4-[(2S)-2-(tert-butylcarbamoyl)pyrrolidin-1-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]butanediamide
CID 67722783
cis-(1R,2S)-2-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]cyclohexane-1-carboxylic acid
CID 70058423
(2S)-N-[(2R)-1-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-hydroxy-4-phenylbutyl]-2-aminobutanediamide
CID 18650727
(2S)-1-[(2R,3S)-3-[[(2S)-2-amino-3-methylbutanoyl]amino]-2-hydroxy-4-phenylbutyl]-N-tert-butylpiperidine-2-carboxamide
CID 10837115
benzyl N-[4-amino-1-[[4-[tert-butylcarbamoyl(cyclohexylmethyl)amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamate
CID 10121909
benzyl N-[(2S)-1-[[(2S,3R)-4-[(2S,3aS,6aS)-2-(tert-butylcarbamoyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-3-hydroxy-1-phenylbutan-2-yl]amino]-4-amino-1,4-dioxobutan-2-yl]carbamate
CID 70041394
(2S)-N-[(2S)-2-[[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]sulfonyl]-3-phenylpropyl]-2-aminobutanediamide
CID 10482657
(2S)-2-amino-N-[4-(tert-butylamino)-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-4-methylpentanamide;hydrochloride
CID 118949513
tert-butyl N-[(2S,3R)-4-[(2S)-2-ethenylcyclohexyl]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 70047550

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[(2S,3R)-4-[(1S,2R)-2-(tert-butylcarbamoyl)cyclohexyl]-3-hydroxy-1-phenylbutan-2-yl]butanediamide?
The IUPAC name of (2S)-2-amino-N-[(2S,3R)-4-[(1S,2R)-2-(tert-butylcarbamoyl)cyclohexyl]-3-hydroxy-1-phenylbutan-2-yl]butanediamide (CID 70050099) is (2S)-2-amino-N-[(2S,3R)-4-[(1S,2R)-2-(tert-butylcarbamoyl)cyclohexyl]-3-hydroxy-1-phenylbutan-2-yl]butanediamide.
What is the SMILES notation for (2S)-2-amino-N-[(2S,3R)-4-[(1S,2R)-2-(tert-butylcarbamoyl)cyclohexyl]-3-hydroxy-1-phenylbutan-2-yl]butanediamide?
The canonical SMILES for (2S)-2-amino-N-[(2S,3R)-4-[(1S,2R)-2-(tert-butylcarbamoyl)cyclohexyl]-3-hydroxy-1-phenylbutan-2-yl]butanediamide is CC(C)(C)NC(=O)[C@@H]1CCCC[C@H]1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CC(N)=O.
What is the InChIKey of (2S)-2-amino-N-[(2S,3R)-4-[(1S,2R)-2-(tert-butylcarbamoyl)cyclohexyl]-3-hydroxy-1-phenylbutan-2-yl]butanediamide?
The InChIKey is REXQPECODQZKFA-HGJUEJDCSA-N. The full InChI is InChI=1S/C25H40N4O4/c1-25(2,3)29-23(32)18-12-8-7-11-17(18)14-21(30)20(13-16-9-5-4-6-10-16)28-24(33)19(26)15-22(27)31/h4-6,9-10,17-21,30H,7-8,11-15,26H2,1-3H3,(H2,27,31)(H,28,33)(H,29,32)/t17-,18+,19-,20-,21+/m0/s1.
What are the key properties of (2S)-2-amino-N-[(2S,3R)-4-[(1S,2R)-2-(tert-butylcarbamoyl)cyclohexyl]-3-hydroxy-1-phenylbutan-2-yl]butanediamide?
(2S)-2-amino-N-[(2S,3R)-4-[(1S,2R)-2-(tert-butylcarbamoyl)cyclohexyl]-3-hydroxy-1-phenylbutan-2-yl]butanediamide has a molecular weight of 460.62 g/mol, XLogP of 1.39, 10 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[(2S,3R)-4-[(1S,2R)-2-(tert-butylcarbamoyl)cyclohexyl]-3-hydroxy-1-phenylbutan-2-yl]butanediamide is sourced from PubChem (CID 70050099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).