(2S)-N-[(3aR,4S,6aS)-2-[5-(difluoromethyl)thiophen-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-4-methyl-2-(methylamino)pentanamide

C19H29F2N3OS — CID 66996865

IUPAC(2S)-N-[(3aR,4S,6aS)-2-[5-(difluoromethyl)thiophen-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-4-methyl-2-(methylamino)pentanamide
SMILESCN[C@@H](CC(C)C)C(=O)N[C@H]1CC[C@@H]2CN(c3csc(C(F)F)c3)C[C@@H]21
InChIInChI=1S/C19H29F2N3OS/c1-11(2)6-16(22-3)19(25)23-15-5-4-12-8-24(9-14(12)15)13-7-17(18(20)21)26-10-13/h7,10-12,14-16,18,22H,4-6,8-9H2,1-3H3,(H,23,25)/t12-,14+,15+,16+/m1/s1
InChIKeyBKQGFJBDVFODOR-OEAJRASXSA-N
MW385.52 g/mol
LogP3.65
Rot. Bonds7

About (2S)-N-[(3aR,4S,6aS)-2-[5-(difluoromethyl)thiophen-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-4-methyl-2-(methylamino)pentanamide

(2S)-N-[(3aR,4S,6aS)-2-[5-(difluoromethyl)thiophen-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-4-methyl-2-(methylamino)pentanamide (PubChem CID 66996865) has the molecular formula C19H29F2N3OS and a molecular weight of 385.52 g/mol. Its IUPAC name is (2S)-N-[(3aR,4S,6aS)-2-[5-(difluoromethyl)thiophen-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-4-methyl-2-(methylamino)pentanamide.

Molecular Properties

Compound Name(2S)-N-[(3aR,4S,6aS)-2-[5-(difluoromethyl)thiophen-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-4-methyl-2-(methylamino)pentanamide
PubChem CID66996865
Molecular FormulaC19H29F2N3OS
Molecular Weight385.52 g/mol
Exact Mass385.20
IUPAC Name(2S)-N-[(3aR,4S,6aS)-2-[5-(difluoromethyl)thiophen-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-4-methyl-2-(methylamino)pentanamide
SMILESCN[C@@H](CC(C)C)C(=O)N[C@H]1CC[C@@H]2CN(c3csc(C(F)F)c3)C[C@@H]21
InChIInChI=1S/C19H29F2N3OS/c1-11(2)6-16(22-3)19(25)23-15-5-4-12-8-24(9-14(12)15)13-7-17(18(20)21)26-10-13/h7,10-12,14-16,18,22H,4-6,8-9H2,1-3H3,(H,23,25)/t12-,14+,15+,16+/m1/s1
InChIKeyBKQGFJBDVFODOR-OEAJRASXSA-N
XLogP3.65
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.52
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S)-N-[(3aR,4S,6aS)-2-[5-(difluoromethyl)thiophen-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-4-methyl-2-(methylamino)pentanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(3aR,4S,6aS)-2-[5-(difluoromethyl)thiophen-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-4-methyl-2-(methylamino)pentanamide?
The IUPAC name of (2S)-N-[(3aR,4S,6aS)-2-[5-(difluoromethyl)thiophen-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-4-methyl-2-(methylamino)pentanamide (CID 66996865) is (2S)-N-[(3aR,4S,6aS)-2-[5-(difluoromethyl)thiophen-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-4-methyl-2-(methylamino)pentanamide.
What is the SMILES notation for (2S)-N-[(3aR,4S,6aS)-2-[5-(difluoromethyl)thiophen-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-4-methyl-2-(methylamino)pentanamide?
The canonical SMILES for (2S)-N-[(3aR,4S,6aS)-2-[5-(difluoromethyl)thiophen-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-4-methyl-2-(methylamino)pentanamide is CN[C@@H](CC(C)C)C(=O)N[C@H]1CC[C@@H]2CN(c3csc(C(F)F)c3)C[C@@H]21.
What is the InChIKey of (2S)-N-[(3aR,4S,6aS)-2-[5-(difluoromethyl)thiophen-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-4-methyl-2-(methylamino)pentanamide?
The InChIKey is BKQGFJBDVFODOR-OEAJRASXSA-N. The full InChI is InChI=1S/C19H29F2N3OS/c1-11(2)6-16(22-3)19(25)23-15-5-4-12-8-24(9-14(12)15)13-7-17(18(20)21)26-10-13/h7,10-12,14-16,18,22H,4-6,8-9H2,1-3H3,(H,23,25)/t12-,14+,15+,16+/m1/s1.
What are the key properties of (2S)-N-[(3aR,4S,6aS)-2-[5-(difluoromethyl)thiophen-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-4-methyl-2-(methylamino)pentanamide?
(2S)-N-[(3aR,4S,6aS)-2-[5-(difluoromethyl)thiophen-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-4-methyl-2-(methylamino)pentanamide has a molecular weight of 385.52 g/mol, XLogP of 3.65, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(3aR,4S,6aS)-2-[5-(difluoromethyl)thiophen-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-4-methyl-2-(methylamino)pentanamide is sourced from PubChem (CID 66996865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).