N-[(3aR,6S,6aS)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-6-yl]-1,3-benzodioxole-5-carboxamide

C25H36N4O5 — CID 25218673

IUPACN-[(3aR,6S,6aS)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-6-yl]-1,3-benzodioxole-5-carboxamide
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1CC[C@H]2CC[C@H](NC(=O)c3ccc4c(c3)OCO4)[C@H]21)C(C)(C)C
InChIInChI=1S/C25H36N4O5/c1-14(26-5)22(30)28-21(25(2,3)4)24(32)29-11-10-15-6-8-17(20(15)29)27-23(31)16-7-9-18-19(12-16)34-13-33-18/h7,9,12,14-15,17,20-21,26H,6,8,10-11,13H2,1-5H3,(H,27,31)(H,28,30)/t14-,15+,17-,20-,21+/m0/s1
InChIKeyDSQABRZXPNMKFS-ALBMSPKDSA-N
MW472.59 g/mol
LogP1.66
Rot. Bonds6

About N-[(3aR,6S,6aS)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-6-yl]-1,3-benzodioxole-5-carboxamide

N-[(3aR,6S,6aS)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-6-yl]-1,3-benzodioxole-5-carboxamide (PubChem CID 25218673) has the molecular formula C25H36N4O5 and a molecular weight of 472.59 g/mol. Its IUPAC name is N-[(3aR,6S,6aS)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-6-yl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[(3aR,6S,6aS)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-6-yl]-1,3-benzodioxole-5-carboxamide
PubChem CID25218673
Molecular FormulaC25H36N4O5
Molecular Weight472.59 g/mol
Exact Mass472.27
IUPAC NameN-[(3aR,6S,6aS)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-6-yl]-1,3-benzodioxole-5-carboxamide
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1CC[C@H]2CC[C@H](NC(=O)c3ccc4c(c3)OCO4)[C@H]21)C(C)(C)C
InChIInChI=1S/C25H36N4O5/c1-14(26-5)22(30)28-21(25(2,3)4)24(32)29-11-10-15-6-8-17(20(15)29)27-23(31)16-7-9-18-19(12-16)34-13-33-18/h7,9,12,14-15,17,20-21,26H,6,8,10-11,13H2,1-5H3,(H,27,31)(H,28,30)/t14-,15+,17-,20-,21+/m0/s1
InChIKeyDSQABRZXPNMKFS-ALBMSPKDSA-N
XLogP1.66
TPSA109.00 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.59
LogP ≤ 51.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze N-[(3aR,6S,6aS)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-6-yl]-1,3-benzodioxole-5-carboxamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(3aR,6S,6aS)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-6-yl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[(3aR,6S,6aS)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-6-yl]-1,3-benzodioxole-5-carboxamide (CID 25218673) is N-[(3aR,6S,6aS)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-6-yl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[(3aR,6S,6aS)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-6-yl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[(3aR,6S,6aS)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-6-yl]-1,3-benzodioxole-5-carboxamide is CN[C@@H](C)C(=O)N[C@H](C(=O)N1CC[C@H]2CC[C@H](NC(=O)c3ccc4c(c3)OCO4)[C@H]21)C(C)(C)C.
What is the InChIKey of N-[(3aR,6S,6aS)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-6-yl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is DSQABRZXPNMKFS-ALBMSPKDSA-N. The full InChI is InChI=1S/C25H36N4O5/c1-14(26-5)22(30)28-21(25(2,3)4)24(32)29-11-10-15-6-8-17(20(15)29)27-23(31)16-7-9-18-19(12-16)34-13-33-18/h7,9,12,14-15,17,20-21,26H,6,8,10-11,13H2,1-5H3,(H,27,31)(H,28,30)/t14-,15+,17-,20-,21+/m0/s1.
What are the key properties of N-[(3aR,6S,6aS)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-6-yl]-1,3-benzodioxole-5-carboxamide?
N-[(3aR,6S,6aS)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-6-yl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 472.59 g/mol, XLogP of 1.66, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3aR,6S,6aS)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-6-yl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 25218673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).