(2S)-N-[(2S,3R)-4-[(2S,3aS,6aS)-2-(trifluoromethyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-3-hydroxy-1-phenylbutan-2-yl]-2-(quinoxalin-2-ylamino)butanediamide

C30H35F3N6O3 — CID 139702256

IUPAC(2S)-N-[(2S,3R)-4-[(2S,3aS,6aS)-2-(trifluoromethyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-3-hydroxy-1-phenylbutan-2-yl]-2-(quinoxalin-2-ylamino)butanediamide
SMILESNC(=O)C[C@H](Nc1cnc2ccccc2n1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN1[C@H](C(F)(F)F)C[C@@H]2CCC[C@@H]21
InChIInChI=1S/C30H35F3N6O3/c31-30(32,33)26-14-19-9-6-12-24(19)39(26)17-25(40)22(13-18-7-2-1-3-8-18)38-29(42)23(15-27(34)41)37-28-16-35-20-10-4-5-11-21(20)36-28/h1-5,7-8,10-11,16,19,22-26,40H,6,9,12-15,17H2,(H2,34,41)(H,36,37)(H,38,42)/t19-,22-,23-,24-,25+,26-/m0/s1
InChIKeyMHORYMZXZZZOKN-UFDNECOXSA-N
MW584.64 g/mol
LogP3.18
Rot. Bonds11

About (2S)-N-[(2S,3R)-4-[(2S,3aS,6aS)-2-(trifluoromethyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-3-hydroxy-1-phenylbutan-2-yl]-2-(quinoxalin-2-ylamino)butanediamide

(2S)-N-[(2S,3R)-4-[(2S,3aS,6aS)-2-(trifluoromethyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-3-hydroxy-1-phenylbutan-2-yl]-2-(quinoxalin-2-ylamino)butanediamide (PubChem CID 139702256) has the molecular formula C30H35F3N6O3 and a molecular weight of 584.64 g/mol. Its IUPAC name is (2S)-N-[(2S,3R)-4-[(2S,3aS,6aS)-2-(trifluoromethyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-3-hydroxy-1-phenylbutan-2-yl]-2-(quinoxalin-2-ylamino)butanediamide.

Molecular Properties

Compound Name(2S)-N-[(2S,3R)-4-[(2S,3aS,6aS)-2-(trifluoromethyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-3-hydroxy-1-phenylbutan-2-yl]-2-(quinoxalin-2-ylamino)butanediamide
PubChem CID139702256
Molecular FormulaC30H35F3N6O3
Molecular Weight584.64 g/mol
Exact Mass584.27
IUPAC Name(2S)-N-[(2S,3R)-4-[(2S,3aS,6aS)-2-(trifluoromethyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-3-hydroxy-1-phenylbutan-2-yl]-2-(quinoxalin-2-ylamino)butanediamide
SMILESNC(=O)C[C@H](Nc1cnc2ccccc2n1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN1[C@H](C(F)(F)F)C[C@@H]2CCC[C@@H]21
InChIInChI=1S/C30H35F3N6O3/c31-30(32,33)26-14-19-9-6-12-24(19)39(26)17-25(40)22(13-18-7-2-1-3-8-18)38-29(42)23(15-27(34)41)37-28-16-35-20-10-4-5-11-21(20)36-28/h1-5,7-8,10-11,16,19,22-26,40H,6,9,12-15,17H2,(H2,34,41)(H,36,37)(H,38,42)/t19-,22-,23-,24-,25+,26-/m0/s1
InChIKeyMHORYMZXZZZOKN-UFDNECOXSA-N
XLogP3.18
TPSA133.47 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.64
LogP ≤ 53.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (2S)-N-[(2S,3R)-4-[(2S,3aS,6aS)-2-(trifluoromethyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-3-hydroxy-1-phenylbutan-2-yl]-2-(quinoxalin-2-ylamino)butanediamide with MolForge

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Related Compounds

[(2S,3S)-1-[(2S,3aS,6aS)-2-(trifluoromethyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-3-[[(2S)-4-amino-4-oxo-2-(oxolan-3-yloxycarbonylamino)butanoyl]amino]-4-phenylbutan-2-yl] acetate
CID 139721724
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
tert-butyl N-[(2S)-4-amino-1-[[(2S,3S)-3-hydroxy-1-phenyl-4-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]butan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamate
CID 57096217
(2R,3S)-3-amino-4-phenyl-1-[2-(trifluoromethyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]butan-2-ol
CID 67693709
(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
(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
N-[4-[2-(tert-butylcarbamoyl)pyrrolidin-1-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-2-(quinoxaline-2-carbonylamino)butanediamide
CID 78187048
tert-butyl (2S)-1-[(2R,3S)-3-[[(2S)-4-amino-2-[(2-naphthalen-2-ylacetyl)amino]-4-oxobutanoyl]amino]-2-hydroxy-4-phenylbutyl]pyrrolidine-2-carboxylate
CID 70043732
(2S)-N-[(2S,3R)-4-[(3S,4aS,8aR)-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;methanesulfonic acid
CID 131706744
(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)-N-[(2S,3R)-4-[(2S)-2-carbamoylpiperidin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]-2-[(3-hydroxynaphthalene-2-carbonyl)amino]butanediamide
CID 54185102
N-[(2S,3S,5S)-6-amino-5-cycloheptyl-3-hydroxy-6-oxo-1-phenylhexan-2-yl]quinoxaline-2-carboxamide
CID 57143878

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S,3R)-4-[(2S,3aS,6aS)-2-(trifluoromethyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-3-hydroxy-1-phenylbutan-2-yl]-2-(quinoxalin-2-ylamino)butanediamide?
The IUPAC name of (2S)-N-[(2S,3R)-4-[(2S,3aS,6aS)-2-(trifluoromethyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-3-hydroxy-1-phenylbutan-2-yl]-2-(quinoxalin-2-ylamino)butanediamide (CID 139702256) is (2S)-N-[(2S,3R)-4-[(2S,3aS,6aS)-2-(trifluoromethyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-3-hydroxy-1-phenylbutan-2-yl]-2-(quinoxalin-2-ylamino)butanediamide.
What is the SMILES notation for (2S)-N-[(2S,3R)-4-[(2S,3aS,6aS)-2-(trifluoromethyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-3-hydroxy-1-phenylbutan-2-yl]-2-(quinoxalin-2-ylamino)butanediamide?
The canonical SMILES for (2S)-N-[(2S,3R)-4-[(2S,3aS,6aS)-2-(trifluoromethyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-3-hydroxy-1-phenylbutan-2-yl]-2-(quinoxalin-2-ylamino)butanediamide is NC(=O)C[C@H](Nc1cnc2ccccc2n1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN1[C@H](C(F)(F)F)C[C@@H]2CCC[C@@H]21.
What is the InChIKey of (2S)-N-[(2S,3R)-4-[(2S,3aS,6aS)-2-(trifluoromethyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-3-hydroxy-1-phenylbutan-2-yl]-2-(quinoxalin-2-ylamino)butanediamide?
The InChIKey is MHORYMZXZZZOKN-UFDNECOXSA-N. The full InChI is InChI=1S/C30H35F3N6O3/c31-30(32,33)26-14-19-9-6-12-24(19)39(26)17-25(40)22(13-18-7-2-1-3-8-18)38-29(42)23(15-27(34)41)37-28-16-35-20-10-4-5-11-21(20)36-28/h1-5,7-8,10-11,16,19,22-26,40H,6,9,12-15,17H2,(H2,34,41)(H,36,37)(H,38,42)/t19-,22-,23-,24-,25+,26-/m0/s1.
What are the key properties of (2S)-N-[(2S,3R)-4-[(2S,3aS,6aS)-2-(trifluoromethyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-3-hydroxy-1-phenylbutan-2-yl]-2-(quinoxalin-2-ylamino)butanediamide?
(2S)-N-[(2S,3R)-4-[(2S,3aS,6aS)-2-(trifluoromethyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-3-hydroxy-1-phenylbutan-2-yl]-2-(quinoxalin-2-ylamino)butanediamide has a molecular weight of 584.64 g/mol, XLogP of 3.18, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S,3R)-4-[(2S,3aS,6aS)-2-(trifluoromethyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-3-hydroxy-1-phenylbutan-2-yl]-2-(quinoxalin-2-ylamino)butanediamide is sourced from PubChem (CID 139702256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).