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]-3H-benzimidazole-5-carboxamide

C25H36N6O3 — CID 25218674

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]-3H-benzimidazole-5-carboxamide
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1CC[C@H]2CC[C@H](NC(=O)c3ccc4nc[nH]c4c3)[C@H]21)C(C)(C)C
InChIInChI=1S/C25H36N6O3/c1-14(26-5)22(32)30-21(25(2,3)4)24(34)31-11-10-15-6-9-18(20(15)31)29-23(33)16-7-8-17-19(12-16)28-13-27-17/h7-8,12-15,18,20-21,26H,6,9-11H2,1-5H3,(H,27,28)(H,29,33)(H,30,32)/t14-,15+,18-,20-,21+/m0/s1
InChIKeyHBIHHTINCMTJSZ-MXUFIIGOSA-N
MW468.60 g/mol
LogP1.81
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]-3H-benzimidazole-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]-3H-benzimidazole-5-carboxamide (PubChem CID 25218674) has the molecular formula C25H36N6O3 and a molecular weight of 468.60 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]-3H-benzimidazole-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]-3H-benzimidazole-5-carboxamide
PubChem CID25218674
Molecular FormulaC25H36N6O3
Molecular Weight468.60 g/mol
Exact Mass468.28
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]-3H-benzimidazole-5-carboxamide
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1CC[C@H]2CC[C@H](NC(=O)c3ccc4nc[nH]c4c3)[C@H]21)C(C)(C)C
InChIInChI=1S/C25H36N6O3/c1-14(26-5)22(32)30-21(25(2,3)4)24(34)31-11-10-15-6-9-18(20(15)31)29-23(33)16-7-8-17-19(12-16)28-13-27-17/h7-8,12-15,18,20-21,26H,6,9-11H2,1-5H3,(H,27,28)(H,29,33)(H,30,32)/t14-,15+,18-,20-,21+/m0/s1
InChIKeyHBIHHTINCMTJSZ-MXUFIIGOSA-N
XLogP1.81
TPSA119.22 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.60
LogP ≤ 51.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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]-3H-benzimidazole-5-carboxamide with MolForge

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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]-3H-benzimidazole-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]-3H-benzimidazole-5-carboxamide (CID 25218674) 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]-3H-benzimidazole-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]-3H-benzimidazole-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]-3H-benzimidazole-5-carboxamide is CN[C@@H](C)C(=O)N[C@H](C(=O)N1CC[C@H]2CC[C@H](NC(=O)c3ccc4nc[nH]c4c3)[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]-3H-benzimidazole-5-carboxamide?
The InChIKey is HBIHHTINCMTJSZ-MXUFIIGOSA-N. The full InChI is InChI=1S/C25H36N6O3/c1-14(26-5)22(32)30-21(25(2,3)4)24(34)31-11-10-15-6-9-18(20(15)31)29-23(33)16-7-8-17-19(12-16)28-13-27-17/h7-8,12-15,18,20-21,26H,6,9-11H2,1-5H3,(H,27,28)(H,29,33)(H,30,32)/t14-,15+,18-,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]-3H-benzimidazole-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]-3H-benzimidazole-5-carboxamide has a molecular weight of 468.60 g/mol, XLogP of 1.81, 6 rotatable bonds, 4 hydrogen bond donors, and 5 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]-3H-benzimidazole-5-carboxamide is sourced from PubChem (CID 25218674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).