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]-4-methylnaphthalene-1-carboxamide

C29H40N4O3 — CID 25218665

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]-4-methylnaphthalene-1-carboxamide
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1CC[C@H]2CC[C@H](NC(=O)c3ccc(C)c4ccccc34)[C@H]21)C(C)(C)C
InChIInChI=1S/C29H40N4O3/c1-17-11-13-22(21-10-8-7-9-20(17)21)27(35)31-23-14-12-19-15-16-33(24(19)23)28(36)25(29(3,4)5)32-26(34)18(2)30-6/h7-11,13,18-19,23-25,30H,12,14-16H2,1-6H3,(H,31,35)(H,32,34)/t18-,19+,23-,24-,25+/m0/s1
InChIKeyZDFJYYRBUSKIOX-BVPJHWTISA-N
MW492.66 g/mol
LogP3.40
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]-4-methylnaphthalene-1-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]-4-methylnaphthalene-1-carboxamide (PubChem CID 25218665) has the molecular formula C29H40N4O3 and a molecular weight of 492.66 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]-4-methylnaphthalene-1-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]-4-methylnaphthalene-1-carboxamide
PubChem CID25218665
Molecular FormulaC29H40N4O3
Molecular Weight492.66 g/mol
Exact Mass492.31
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]-4-methylnaphthalene-1-carboxamide
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1CC[C@H]2CC[C@H](NC(=O)c3ccc(C)c4ccccc34)[C@H]21)C(C)(C)C
InChIInChI=1S/C29H40N4O3/c1-17-11-13-22(21-10-8-7-9-20(17)21)27(35)31-23-14-12-19-15-16-33(24(19)23)28(36)25(29(3,4)5)32-26(34)18(2)30-6/h7-11,13,18-19,23-25,30H,12,14-16H2,1-6H3,(H,31,35)(H,32,34)/t18-,19+,23-,24-,25+/m0/s1
InChIKeyZDFJYYRBUSKIOX-BVPJHWTISA-N
XLogP3.40
TPSA90.54 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.66
LogP ≤ 53.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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]-4-methylnaphthalene-1-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]-4-methylnaphthalene-1-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]-4-methylnaphthalene-1-carboxamide (CID 25218665) 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]-4-methylnaphthalene-1-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]-4-methylnaphthalene-1-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]-4-methylnaphthalene-1-carboxamide is CN[C@@H](C)C(=O)N[C@H](C(=O)N1CC[C@H]2CC[C@H](NC(=O)c3ccc(C)c4ccccc34)[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]-4-methylnaphthalene-1-carboxamide?
The InChIKey is ZDFJYYRBUSKIOX-BVPJHWTISA-N. The full InChI is InChI=1S/C29H40N4O3/c1-17-11-13-22(21-10-8-7-9-20(17)21)27(35)31-23-14-12-19-15-16-33(24(19)23)28(36)25(29(3,4)5)32-26(34)18(2)30-6/h7-11,13,18-19,23-25,30H,12,14-16H2,1-6H3,(H,31,35)(H,32,34)/t18-,19+,23-,24-,25+/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]-4-methylnaphthalene-1-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]-4-methylnaphthalene-1-carboxamide has a molecular weight of 492.66 g/mol, XLogP of 3.40, 6 rotatable bonds, 3 hydrogen bond donors, and 4 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]-4-methylnaphthalene-1-carboxamide is sourced from PubChem (CID 25218665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).