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

C24H38N6O3 — CID 25218680

IUPAC(2S)-N-[(2S)-1-[(3aR,6S,6aS)-6-[[methyl(pyridin-2-yl)carbamoyl]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)c3ccccn3)[C@H]21)C(C)(C)C
InChIInChI=1S/C24H38N6O3/c1-15(25-5)21(31)28-20(24(2,3)4)22(32)30-14-12-16-10-11-17(19(16)30)27-23(33)29(6)18-9-7-8-13-26-18/h7-9,13,15-17,19-20,25H,10-12,14H2,1-6H3,(H,27,33)(H,28,31)/t15-,16+,17-,19-,20+/m0/s1
InChIKeyBVJVFSVEQPIZHI-SQIBXOBRSA-N
MW458.61 g/mol
LogP1.75
Rot. Bonds6

About (2S)-N-[(2S)-1-[(3aR,6S,6aS)-6-[[methyl(pyridin-2-yl)carbamoyl]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-[[methyl(pyridin-2-yl)carbamoyl]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 25218680) has the molecular formula C24H38N6O3 and a molecular weight of 458.61 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-[(3aR,6S,6aS)-6-[[methyl(pyridin-2-yl)carbamoyl]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-[[methyl(pyridin-2-yl)carbamoyl]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 CID25218680
Molecular FormulaC24H38N6O3
Molecular Weight458.61 g/mol
Exact Mass458.30
IUPAC Name(2S)-N-[(2S)-1-[(3aR,6S,6aS)-6-[[methyl(pyridin-2-yl)carbamoyl]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)c3ccccn3)[C@H]21)C(C)(C)C
InChIInChI=1S/C24H38N6O3/c1-15(25-5)21(31)28-20(24(2,3)4)22(32)30-14-12-16-10-11-17(19(16)30)27-23(33)29(6)18-9-7-8-13-26-18/h7-9,13,15-17,19-20,25H,10-12,14H2,1-6H3,(H,27,33)(H,28,31)/t15-,16+,17-,19-,20+/m0/s1
InChIKeyBVJVFSVEQPIZHI-SQIBXOBRSA-N
XLogP1.75
TPSA106.67 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.61
LogP ≤ 51.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2S)-N-[(2S)-1-[(3aR,6S,6aS)-6-[[methyl(pyridin-2-yl)carbamoyl]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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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-1-[(3aR,6S,6aS)-6-[[methyl(pyridin-2-yl)carbamoyl]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-[[methyl(pyridin-2-yl)carbamoyl]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 25218680) is (2S)-N-[(2S)-1-[(3aR,6S,6aS)-6-[[methyl(pyridin-2-yl)carbamoyl]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-[[methyl(pyridin-2-yl)carbamoyl]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-[[methyl(pyridin-2-yl)carbamoyl]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)c3ccccn3)[C@H]21)C(C)(C)C.
What is the InChIKey of (2S)-N-[(2S)-1-[(3aR,6S,6aS)-6-[[methyl(pyridin-2-yl)carbamoyl]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 BVJVFSVEQPIZHI-SQIBXOBRSA-N. The full InChI is InChI=1S/C24H38N6O3/c1-15(25-5)21(31)28-20(24(2,3)4)22(32)30-14-12-16-10-11-17(19(16)30)27-23(33)29(6)18-9-7-8-13-26-18/h7-9,13,15-17,19-20,25H,10-12,14H2,1-6H3,(H,27,33)(H,28,31)/t15-,16+,17-,19-,20+/m0/s1.
What are the key properties of (2S)-N-[(2S)-1-[(3aR,6S,6aS)-6-[[methyl(pyridin-2-yl)carbamoyl]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-[[methyl(pyridin-2-yl)carbamoyl]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 458.61 g/mol, XLogP of 1.75, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S)-1-[(3aR,6S,6aS)-6-[[methyl(pyridin-2-yl)carbamoyl]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 25218680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).