(2S)-N-[(2S)-1-[(3aR,6S,6aS)-6-[[(4-fluorophenyl)-methylcarbamoyl]amino]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide

C25H38FN5O3 — CID 25218679

IUPAC(2S)-N-[(2S)-1-[(3aR,6S,6aS)-6-[[(4-fluorophenyl)-methylcarbamoyl]amino]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1CC[C@H]2CC[C@H](NC(=O)N(C)c3ccc(F)cc3)[C@H]21)C(C)(C)C
InChIInChI=1S/C25H38FN5O3/c1-15(27-5)22(32)29-21(25(2,3)4)23(33)31-14-13-16-7-12-19(20(16)31)28-24(34)30(6)18-10-8-17(26)9-11-18/h8-11,15-16,19-21,27H,7,12-14H2,1-6H3,(H,28,34)(H,29,32)/t15-,16+,19-,20-,21+/m0/s1
InChIKeyPCAICZHRVPCSTE-CEDHKZHLSA-N
MW475.61 g/mol
LogP2.49
Rot. Bonds6

About (2S)-N-[(2S)-1-[(3aR,6S,6aS)-6-[[(4-fluorophenyl)-methylcarbamoyl]amino]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide

(2S)-N-[(2S)-1-[(3aR,6S,6aS)-6-[[(4-fluorophenyl)-methylcarbamoyl]amino]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide (PubChem CID 25218679) has the molecular formula C25H38FN5O3 and a molecular weight of 475.61 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-[(3aR,6S,6aS)-6-[[(4-fluorophenyl)-methylcarbamoyl]amino]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide.

Molecular Properties

Compound Name(2S)-N-[(2S)-1-[(3aR,6S,6aS)-6-[[(4-fluorophenyl)-methylcarbamoyl]amino]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide
PubChem CID25218679
Molecular FormulaC25H38FN5O3
Molecular Weight475.61 g/mol
Exact Mass475.30
IUPAC Name(2S)-N-[(2S)-1-[(3aR,6S,6aS)-6-[[(4-fluorophenyl)-methylcarbamoyl]amino]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1CC[C@H]2CC[C@H](NC(=O)N(C)c3ccc(F)cc3)[C@H]21)C(C)(C)C
InChIInChI=1S/C25H38FN5O3/c1-15(27-5)22(32)29-21(25(2,3)4)23(33)31-14-13-16-7-12-19(20(16)31)28-24(34)30(6)18-10-8-17(26)9-11-18/h8-11,15-16,19-21,27H,7,12-14H2,1-6H3,(H,28,34)(H,29,32)/t15-,16+,19-,20-,21+/m0/s1
InChIKeyPCAICZHRVPCSTE-CEDHKZHLSA-N
XLogP2.49
TPSA93.78 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.61
LogP ≤ 52.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (2S)-N-[(2S)-1-[(3aR,6S,6aS)-6-[[(4-fluorophenyl)-methylcarbamoyl]amino]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide with MolForge

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Related Compounds

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CID 11339657
(2S)-N-[(2S)-1-[(3aR,6S,6aS)-6-{[methyl(phenyl)carbamoyl]amino}-octahydrocyclopenta[b]pyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide
CID 25218678
N-[(3aR,6S,6aS)-1-[(2S)-3,3-dimethyl-2-[(2S)-2-(methylamino)propanamido]butanoyl]-octahydrocyclopenta[b]pyrrol-6-yl]-2,3-dihydro-1H-indole-1-carboxamide
CID 25218681
2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)-N-[2-(4-fluoroanilino)-2-oxoethyl]-N-methylacetamide
CID 2579313
PhNHCO-Gly(tBu)-N(CH2cPent)Gly-NHOH
CID 49862111
(2S)-N-(cyclopentylmethyl)-N-[2-(hydroxyamino)-2-oxoethyl]-3,3-dimethyl-2-[[methyl(phenyl)carbamoyl]amino]butanamide
CID 49862148
2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)-N-[2-(3-fluoroanilino)-2-oxoethyl]-N-methylacetamide
CID 24686423
2-N-cyclopentyl-1-N-(3-methylphenyl)pyrrolidine-1,2-dicarboxamide
CID 3230191
1-N-(3-fluorophenyl)-2-N-(3-methylbutyl)pyrrolidine-1,2-dicarboxamide
CID 3230238
N-(2,5-difluorophenyl)-2-[4-(2-methylpropyl)-2,5-dioxoimidazolidin-1-yl]acetamide
CID 4801078
(2S,3S)-N-(2-amino-2-oxoethyl)-3-[(2,4-difluorophenyl)carbamoylamino]-1-(3,3-dimethylbutanoyl)-N-methylpyrrolidine-2-carboxamide
CID 11865818
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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-1-[(3aR,6S,6aS)-6-[[(4-fluorophenyl)-methylcarbamoyl]amino]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide?
The IUPAC name of (2S)-N-[(2S)-1-[(3aR,6S,6aS)-6-[[(4-fluorophenyl)-methylcarbamoyl]amino]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide (CID 25218679) is (2S)-N-[(2S)-1-[(3aR,6S,6aS)-6-[[(4-fluorophenyl)-methylcarbamoyl]amino]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide.
What is the SMILES notation for (2S)-N-[(2S)-1-[(3aR,6S,6aS)-6-[[(4-fluorophenyl)-methylcarbamoyl]amino]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide?
The canonical SMILES for (2S)-N-[(2S)-1-[(3aR,6S,6aS)-6-[[(4-fluorophenyl)-methylcarbamoyl]amino]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide is CN[C@@H](C)C(=O)N[C@H](C(=O)N1CC[C@H]2CC[C@H](NC(=O)N(C)c3ccc(F)cc3)[C@H]21)C(C)(C)C.
What is the InChIKey of (2S)-N-[(2S)-1-[(3aR,6S,6aS)-6-[[(4-fluorophenyl)-methylcarbamoyl]amino]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide?
The InChIKey is PCAICZHRVPCSTE-CEDHKZHLSA-N. The full InChI is InChI=1S/C25H38FN5O3/c1-15(27-5)22(32)29-21(25(2,3)4)23(33)31-14-13-16-7-12-19(20(16)31)28-24(34)30(6)18-10-8-17(26)9-11-18/h8-11,15-16,19-21,27H,7,12-14H2,1-6H3,(H,28,34)(H,29,32)/t15-,16+,19-,20-,21+/m0/s1.
What are the key properties of (2S)-N-[(2S)-1-[(3aR,6S,6aS)-6-[[(4-fluorophenyl)-methylcarbamoyl]amino]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide?
(2S)-N-[(2S)-1-[(3aR,6S,6aS)-6-[[(4-fluorophenyl)-methylcarbamoyl]amino]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide has a molecular weight of 475.61 g/mol, XLogP of 2.49, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S)-1-[(3aR,6S,6aS)-6-[[(4-fluorophenyl)-methylcarbamoyl]amino]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide is sourced from PubChem (CID 25218679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).