(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

C26H41N5O4 — CID 70043572

IUPAC(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
SMILESCC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCC[C@@H]2N1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CC(N)=O
InChIInChI=1S/C26H41N5O4/c1-26(2,3)30-25(35)21-13-17-10-7-11-20(17)31(21)15-22(32)19(12-16-8-5-4-6-9-16)29-24(34)18(27)14-23(28)33/h4-6,8-9,17-22,32H,7,10-15,27H2,1-3H3,(H2,28,33)(H,29,34)(H,30,35)/t17-,18-,19-,20-,21-,22+/m0/s1
InChIKeyCOQUFZFSYBQXJD-KKFDQILXSA-N
MW487.65 g/mol
LogP0.44
Rot. Bonds10

About (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

(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 (PubChem CID 70043572) has the molecular formula C26H41N5O4 and a molecular weight of 487.65 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID70043572
Molecular FormulaC26H41N5O4
Molecular Weight487.65 g/mol
Exact Mass487.32
IUPAC Name(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
SMILESCC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCC[C@@H]2N1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CC(N)=O
InChIInChI=1S/C26H41N5O4/c1-26(2,3)30-25(35)21-13-17-10-7-11-20(17)31(21)15-22(32)19(12-16-8-5-4-6-9-16)29-24(34)18(27)14-23(28)33/h4-6,8-9,17-22,32H,7,10-15,27H2,1-3H3,(H2,28,33)(H,29,34)(H,30,35)/t17-,18-,19-,20-,21-,22+/m0/s1
InChIKeyCOQUFZFSYBQXJD-KKFDQILXSA-N
XLogP0.44
TPSA150.78 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.65
LogP ≤ 50.44
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Related Compounds

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,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,3R)-4-[(1S,2R)-2-(tert-butylcarbamoyl)cyclohexyl]-3-hydroxy-1-phenylbutan-2-yl]butanediamide
CID 70050099
(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
(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
N-tert-butyl-2-[2-hydroxy-3-[(2-hydroxy-3-methyl-3-methylsulfonylbutanoyl)amino]-4-phenylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide
CID 22890700
(3S)-N-tert-butyl-2-[(2R,3S)-2-hydroxy-3-[[(2R)-2-hydroxy-3-methyl-3-methylsulfonylbutanoyl]amino]-4-phenylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide
CID 59916483
benzyl N-[(2S,3R)-4-[(3R,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 15487220
(2S)-1-[(2R,3S)-3-[[(2S)-2-amino-3-methylbutanoyl]amino]-2-hydroxy-4-phenylbutyl]-N-tert-butylpiperidine-2-carboxamide
CID 10837115
(3S,4aS,8aS)-2-[(2R,3S)-3-[[(2S)-2-amino-3-(4-fluorophenyl)sulfinylpropanoyl]amino]-2-hydroxy-4-phenylbutyl]-N-tert-butyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide
CID 67560177
(2S)-N-[(2S,3R)-4-[(3S,4aR,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1-phenylbutan-2-yl]-2-amino-N'-(quinoline-2-carbonyl)butanediamide
CID 11050653
(2R)-N-[(2S,3S)-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-(quinoline-2-carbonylamino)butanediamide
CID 124587484

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCC[C@@H]2N1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CC(N)=O.
What is the InChIKey of (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?
The InChIKey is COQUFZFSYBQXJD-KKFDQILXSA-N. The full InChI is InChI=1S/C26H41N5O4/c1-26(2,3)30-25(35)21-13-17-10-7-11-20(17)31(21)15-22(32)19(12-16-8-5-4-6-9-16)29-24(34)18(27)14-23(28)33/h4-6,8-9,17-22,32H,7,10-15,27H2,1-3H3,(H2,28,33)(H,29,34)(H,30,35)/t17-,18-,19-,20-,21-,22+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 487.65 g/mol, XLogP of 0.44, 10 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 70043572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).