N-[(1S,3aS,6aR)-6-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl]naphthalene-1-carboxamide

C30H40N2O3 — CID 162241989

IUPACN-[(1S,3aS,6aR)-6-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl]naphthalene-1-carboxamide
SMILESCC[C@@H](C)C(=O)N[C@H](C(=O)C1CC[C@H]2CC[C@H](NC(=O)c3cccc4ccccc34)[C@@H]12)C(C)(C)C
InChIInChI=1S/C30H40N2O3/c1-6-18(2)28(34)32-27(30(3,4)5)26(33)23-16-14-20-15-17-24(25(20)23)31-29(35)22-13-9-11-19-10-7-8-12-21(19)22/h7-13,18,20,23-25,27H,6,14-17H2,1-5H3,(H,31,35)(H,32,34)/t18-,20+,23?,24+,25-,27-/m1/s1
InChIKeyZWVCMRBZEGMNRU-MXUOKGAPSA-N
MW476.66 g/mol
LogP5.52
Rot. Bonds7

About N-[(1S,3aS,6aR)-6-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl]naphthalene-1-carboxamide

N-[(1S,3aS,6aR)-6-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl]naphthalene-1-carboxamide (PubChem CID 162241989) has the molecular formula C30H40N2O3 and a molecular weight of 476.66 g/mol. Its IUPAC name is N-[(1S,3aS,6aR)-6-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl]naphthalene-1-carboxamide.

Molecular Properties

Compound NameN-[(1S,3aS,6aR)-6-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl]naphthalene-1-carboxamide
PubChem CID162241989
Molecular FormulaC30H40N2O3
Molecular Weight476.66 g/mol
Exact Mass476.30
IUPAC NameN-[(1S,3aS,6aR)-6-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl]naphthalene-1-carboxamide
SMILESCC[C@@H](C)C(=O)N[C@H](C(=O)C1CC[C@H]2CC[C@H](NC(=O)c3cccc4ccccc34)[C@@H]12)C(C)(C)C
InChIInChI=1S/C30H40N2O3/c1-6-18(2)28(34)32-27(30(3,4)5)26(33)23-16-14-20-15-17-24(25(20)23)31-29(35)22-13-9-11-19-10-7-8-12-21(19)22/h7-13,18,20,23-25,27H,6,14-17H2,1-5H3,(H,31,35)(H,32,34)/t18-,20+,23?,24+,25-,27-/m1/s1
InChIKeyZWVCMRBZEGMNRU-MXUOKGAPSA-N
XLogP5.52
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.66
LogP ≤ 55.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze N-[(1S,3aS,6aR)-6-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl]naphthalene-1-carboxamide with MolForge

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Related Compounds

N-[(3aR,6S,6aS)-1-[3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-6-yl]naphthalene-1-carboxamide
CID 126570628
(2R)-N-[(2S)-1-[(3aR,6S,6aS)-6-acetamido-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-3,3-dimethylbutan-2-yl]-2-methylbutanamide;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]naphthalene-1-carboxamide;ethane;methane
CID 167586207
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]naphthalene-1-carboxamide
CID 2933783
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CID 43593836
N-[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl]naphthalene-1-carboxamide
CID 95160649
N-[1-[3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-6-yl]-1-benzofuran-3-carboxamide
CID 71094700
N-[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]-2-phenylbenzamide
CID 59679716
N-(2-amino-4-ethoxycyclobutyl)naphthalene-1-carboxamide
CID 66194914
N-[3,3-dimethyl-1-[[1-[(3-methyl-1-oxobutan-2-yl)amino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]naphthalene-1-carboxamide
CID 123315139
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Frequently Asked Questions

What is the IUPAC name of N-[(1S,3aS,6aR)-6-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl]naphthalene-1-carboxamide?
The IUPAC name of N-[(1S,3aS,6aR)-6-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl]naphthalene-1-carboxamide (CID 162241989) is N-[(1S,3aS,6aR)-6-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl]naphthalene-1-carboxamide.
What is the SMILES notation for N-[(1S,3aS,6aR)-6-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl]naphthalene-1-carboxamide?
The canonical SMILES for N-[(1S,3aS,6aR)-6-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl]naphthalene-1-carboxamide is CC[C@@H](C)C(=O)N[C@H](C(=O)C1CC[C@H]2CC[C@H](NC(=O)c3cccc4ccccc34)[C@@H]12)C(C)(C)C.
What is the InChIKey of N-[(1S,3aS,6aR)-6-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl]naphthalene-1-carboxamide?
The InChIKey is ZWVCMRBZEGMNRU-MXUOKGAPSA-N. The full InChI is InChI=1S/C30H40N2O3/c1-6-18(2)28(34)32-27(30(3,4)5)26(33)23-16-14-20-15-17-24(25(20)23)31-29(35)22-13-9-11-19-10-7-8-12-21(19)22/h7-13,18,20,23-25,27H,6,14-17H2,1-5H3,(H,31,35)(H,32,34)/t18-,20+,23?,24+,25-,27-/m1/s1.
What are the key properties of N-[(1S,3aS,6aR)-6-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl]naphthalene-1-carboxamide?
N-[(1S,3aS,6aR)-6-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl]naphthalene-1-carboxamide has a molecular weight of 476.66 g/mol, XLogP of 5.52, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,3aS,6aR)-6-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl]naphthalene-1-carboxamide is sourced from PubChem (CID 162241989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).