[(4S)-1-[[(3aR,4S,6aS)-2-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-4,6,6-trimethyl-5-oxoheptan-2-yl]-methylcarbamic acid

C26H41N3O3 — CID 67401190

IUPAC[(4S)-1-[[(3aR,4S,6aS)-2-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-4,6,6-trimethyl-5-oxoheptan-2-yl]-methylcarbamic acid
SMILESC[C@@H](CC(CN[C@H]1CC[C@@H]2CN(Cc3ccccc3)C[C@@H]21)N(C)C(=O)O)C(=O)C(C)(C)C
InChIInChI=1S/C26H41N3O3/c1-18(24(30)26(2,3)4)13-21(28(5)25(31)32)14-27-23-12-11-20-16-29(17-22(20)23)15-19-9-7-6-8-10-19/h6-10,18,20-23,27H,11-17H2,1-5H3,(H,31,32)/t18-,20+,21?,22-,23-/m0/s1
InChIKeyLRTHRISTGPUJOL-QIZPQMCYSA-N
MW443.63 g/mol
LogP4.11
Rot. Bonds9

About [(4S)-1-[[(3aR,4S,6aS)-2-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-4,6,6-trimethyl-5-oxoheptan-2-yl]-methylcarbamic acid

[(4S)-1-[[(3aR,4S,6aS)-2-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-4,6,6-trimethyl-5-oxoheptan-2-yl]-methylcarbamic acid (PubChem CID 67401190) has the molecular formula C26H41N3O3 and a molecular weight of 443.63 g/mol. Its IUPAC name is [(4S)-1-[[(3aR,4S,6aS)-2-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-4,6,6-trimethyl-5-oxoheptan-2-yl]-methylcarbamic acid.

Molecular Properties

Compound Name[(4S)-1-[[(3aR,4S,6aS)-2-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-4,6,6-trimethyl-5-oxoheptan-2-yl]-methylcarbamic acid
PubChem CID67401190
Molecular FormulaC26H41N3O3
Molecular Weight443.63 g/mol
Exact Mass443.31
IUPAC Name[(4S)-1-[[(3aR,4S,6aS)-2-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-4,6,6-trimethyl-5-oxoheptan-2-yl]-methylcarbamic acid
SMILESC[C@@H](CC(CN[C@H]1CC[C@@H]2CN(Cc3ccccc3)C[C@@H]21)N(C)C(=O)O)C(=O)C(C)(C)C
InChIInChI=1S/C26H41N3O3/c1-18(24(30)26(2,3)4)13-21(28(5)25(31)32)14-27-23-12-11-20-16-29(17-22(20)23)15-19-9-7-6-8-10-19/h6-10,18,20-23,27H,11-17H2,1-5H3,(H,31,32)/t18-,20+,21?,22-,23-/m0/s1
InChIKeyLRTHRISTGPUJOL-QIZPQMCYSA-N
XLogP4.11
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.63
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [(4S)-1-[[(3aR,4S,6aS)-2-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-4,6,6-trimethyl-5-oxoheptan-2-yl]-methylcarbamic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[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
[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 (2R)-3-[[(3aS,4R,6aR)-2-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-2-hydroxy-2-methylpropanoate
CID 124845023
N-[2-[[(3aR,4S,6aS)-2-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]ethyl]acetamide
CID 99579246
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
[[(3aS,4R,6aR)-2-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino] N-methyl-N-[(2S)-5-oxopentan-2-yl]carbamate
CID 87497671
(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
1-[(2-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl)amino]-3-pyrrolidin-1-ylpropan-2-ol
CID 110021873
2-benzyl-N-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-amine;dihydrochloride
CID 126845066
tert-butyl N-[(3R,4R)-1-benzyl-4-cyclopropylpyrrolidin-3-yl]carbamate
CID 102069021
(2-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl)thiourea
CID 130624142

Frequently Asked Questions

What is the IUPAC name of [(4S)-1-[[(3aR,4S,6aS)-2-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-4,6,6-trimethyl-5-oxoheptan-2-yl]-methylcarbamic acid?
The IUPAC name of [(4S)-1-[[(3aR,4S,6aS)-2-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-4,6,6-trimethyl-5-oxoheptan-2-yl]-methylcarbamic acid (CID 67401190) is [(4S)-1-[[(3aR,4S,6aS)-2-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-4,6,6-trimethyl-5-oxoheptan-2-yl]-methylcarbamic acid.
What is the SMILES notation for [(4S)-1-[[(3aR,4S,6aS)-2-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-4,6,6-trimethyl-5-oxoheptan-2-yl]-methylcarbamic acid?
The canonical SMILES for [(4S)-1-[[(3aR,4S,6aS)-2-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-4,6,6-trimethyl-5-oxoheptan-2-yl]-methylcarbamic acid is C[C@@H](CC(CN[C@H]1CC[C@@H]2CN(Cc3ccccc3)C[C@@H]21)N(C)C(=O)O)C(=O)C(C)(C)C.
What is the InChIKey of [(4S)-1-[[(3aR,4S,6aS)-2-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-4,6,6-trimethyl-5-oxoheptan-2-yl]-methylcarbamic acid?
The InChIKey is LRTHRISTGPUJOL-QIZPQMCYSA-N. The full InChI is InChI=1S/C26H41N3O3/c1-18(24(30)26(2,3)4)13-21(28(5)25(31)32)14-27-23-12-11-20-16-29(17-22(20)23)15-19-9-7-6-8-10-19/h6-10,18,20-23,27H,11-17H2,1-5H3,(H,31,32)/t18-,20+,21?,22-,23-/m0/s1.
What are the key properties of [(4S)-1-[[(3aR,4S,6aS)-2-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-4,6,6-trimethyl-5-oxoheptan-2-yl]-methylcarbamic acid?
[(4S)-1-[[(3aR,4S,6aS)-2-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-4,6,6-trimethyl-5-oxoheptan-2-yl]-methylcarbamic acid has a molecular weight of 443.63 g/mol, XLogP of 4.11, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S)-1-[[(3aR,4S,6aS)-2-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-4,6,6-trimethyl-5-oxoheptan-2-yl]-methylcarbamic acid is sourced from PubChem (CID 67401190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).