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

C21H33N3O — CID 46213873

IUPAC(2S,3S)-N-[(3aS,4R,6aR)-2-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-3-methyl-2-(methylamino)pentanamide
SMILESCC[C@H](C)[C@H](NC)C(=O)N[C@@H]1CC[C@H]2CN(Cc3ccccc3)C[C@H]21
InChIInChI=1S/C21H33N3O/c1-4-15(2)20(22-3)21(25)23-19-11-10-17-13-24(14-18(17)19)12-16-8-6-5-7-9-16/h5-9,15,17-20,22H,4,10-14H2,1-3H3,(H,23,25)/t15-,17-,18+,19+,20-/m0/s1
InChIKeyGFHLHVMTOHMCFF-FLNBYBTLSA-N
MW343.52 g/mol
LogP2.65
Rot. Bonds7

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

(2S,3S)-N-[(3aS,4R,6aR)-2-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-3-methyl-2-(methylamino)pentanamide (PubChem CID 46213873) has the molecular formula C21H33N3O and a molecular weight of 343.52 g/mol. Its IUPAC name is (2S,3S)-N-[(3aS,4R,6aR)-2-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-3-methyl-2-(methylamino)pentanamide.

Molecular Properties

Compound Name(2S,3S)-N-[(3aS,4R,6aR)-2-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-3-methyl-2-(methylamino)pentanamide
PubChem CID46213873
Molecular FormulaC21H33N3O
Molecular Weight343.52 g/mol
Exact Mass343.26
IUPAC Name(2S,3S)-N-[(3aS,4R,6aR)-2-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-3-methyl-2-(methylamino)pentanamide
SMILESCC[C@H](C)[C@H](NC)C(=O)N[C@@H]1CC[C@H]2CN(Cc3ccccc3)C[C@H]21
InChIInChI=1S/C21H33N3O/c1-4-15(2)20(22-3)21(25)23-19-11-10-17-13-24(14-18(17)19)12-16-8-6-5-7-9-16/h5-9,15,17-20,22H,4,10-14H2,1-3H3,(H,23,25)/t15-,17-,18+,19+,20-/m0/s1
InChIKeyGFHLHVMTOHMCFF-FLNBYBTLSA-N
XLogP2.65
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.52
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-N-[(3aR,4S,6aS)-2-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2-amino-3,3-dimethylbutanamide
CID 66590025
(2S)-N-[(3aR,4S,6aS)-2-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2-[4-(2-methylpropyl)phenyl]propanamide
CID 46213434
[1-[[(3aR,4S,6aS)-2-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-1-oxopentan-2-yl]-methylcarbamic acid
CID 66590469
tert-butyl N-[(3aS,4R,6aR)-2-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]carbamate;tert-butyl N-[(3aR,4S,6aS)-2-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]carbamate
CID 78358060
(2S)-N-[(3aS,4S,6aR)-2-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2-(3-benzoylphenyl)propanamide
CID 46213430
N-[(3aR,4S,6aS)-2-(pyridin-4-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-3-methyl-2-phenylbutanamide
CID 46213112
2-benzyl-N-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-amine;dihydrochloride
CID 126845066
(2S)-N-[(3aR,4S,6aS)-2-[(4-fluorophenyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2-(methylamino)pentanamide
CID 66590640
(2-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl)thiourea
CID 130624142
(2S,3S)-N-[(3aS,4R,6aR)-2-[4-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-3-methyl-2-(methylamino)pentanamide
CID 91073995
[1-[[(3aR,4S,6aS)-2-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-4,6,6-trimethyl-1-oxoheptan-2-yl]-methylcarbamic acid
CID 66591035
3-[[(2-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl)amino]methyl]pentan-1-ol
CID 110021957

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-N-[(3aS,4R,6aR)-2-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-3-methyl-2-(methylamino)pentanamide?
The IUPAC name of (2S,3S)-N-[(3aS,4R,6aR)-2-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-3-methyl-2-(methylamino)pentanamide (CID 46213873) is (2S,3S)-N-[(3aS,4R,6aR)-2-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-3-methyl-2-(methylamino)pentanamide.
What is the SMILES notation for (2S,3S)-N-[(3aS,4R,6aR)-2-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-3-methyl-2-(methylamino)pentanamide?
The canonical SMILES for (2S,3S)-N-[(3aS,4R,6aR)-2-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-3-methyl-2-(methylamino)pentanamide is CC[C@H](C)[C@H](NC)C(=O)N[C@@H]1CC[C@H]2CN(Cc3ccccc3)C[C@H]21.
What is the InChIKey of (2S,3S)-N-[(3aS,4R,6aR)-2-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-3-methyl-2-(methylamino)pentanamide?
The InChIKey is GFHLHVMTOHMCFF-FLNBYBTLSA-N. The full InChI is InChI=1S/C21H33N3O/c1-4-15(2)20(22-3)21(25)23-19-11-10-17-13-24(14-18(17)19)12-16-8-6-5-7-9-16/h5-9,15,17-20,22H,4,10-14H2,1-3H3,(H,23,25)/t15-,17-,18+,19+,20-/m0/s1.
What are the key properties of (2S,3S)-N-[(3aS,4R,6aR)-2-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-3-methyl-2-(methylamino)pentanamide?
(2S,3S)-N-[(3aS,4R,6aR)-2-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-3-methyl-2-(methylamino)pentanamide has a molecular weight of 343.52 g/mol, XLogP of 2.65, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-N-[(3aS,4R,6aR)-2-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-3-methyl-2-(methylamino)pentanamide is sourced from PubChem (CID 46213873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).