(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

C51H85N7O5 — CID 167586207

About (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

(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 (PubChem CID 167586207) has the molecular formula C51H85N7O5 and a molecular weight of 876.29 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 167586207
• Molecular Formula: C51H85N7O5
• Molecular Weight: 876.29 g/mol
• Exact Mass: 875.66
• IUPAC Name: (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
• SMILES: C.CC.CC[C@@H](C)C(=O)N[C@H](CN1CC[C@H]2CC[C@H](NC(C)=O)[C@H]21)C(C)(C)C.CN[C@@H](C)C(=O)N[C@H](C(=O)N1CC[C@H]2CC[C@H](NC(=O)c3cccc4ccccc34)[C@H]21)C(C)(C)C
• InChI: InChI=1S/C28H38N4O3.C20H37N3O2.C2H6.CH4/c1-17(29-5)25(33)31-24(28(2,3)4)27(35)32-16-15-19-13-14-22(23(19)32)30-26(34)21-12-8-10-18-9-6-7-11-20(18)21;1-7-13(2)19(25)22-17(20(4,5)6)12-23-11-10-15-8-9-16(18(15)23)21-14(3)24;1-2;/h6-12,17,19,22-24,29H,13-16H2,1-5H3,(H,30,34)(H,31,33);13,15-18H,7-12H2,1-6H3,(H,21,24)(H,22,25);1-2H3;1H4/t17-,19+,22-,23-,24+;13-,15-,16+,17-,18+;;/m01../s1
• InChIKey: HVKRDBDCAMRALD-LBDFWGTRSA-N
• XLogP: 7.30
• TPSA: 151.98 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	876.29
LogP ≤ 5	7.30
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is C.CC.CC[C@@H](C)C(=O)N[C@H](CN1CC[C@H]2CC[C@H](NC(C)=O)[C@H]21)C(C)(C)C.CN[C@@H](C)C(=O)N[C@H](C(=O)N1CC[C@H]2CC[C@H](NC(=O)c3cccc4ccccc34)[C@H]21)C(C)(C)C.

What is the InChIKey of (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?

The InChIKey is HVKRDBDCAMRALD-LBDFWGTRSA-N. The full InChI is InChI=1S/C28H38N4O3.C20H37N3O2.C2H6.CH4/c1-17(29-5)25(33)31-24(28(2,3)4)27(35)32-16-15-19-13-14-22(23(19)32)30-26(34)21-12-8-10-18-9-6-7-11-20(18)21;1-7-13(2)19(25)22-17(20(4,5)6)12-23-11-10-15-8-9-16(18(15)23)21-14(3)24;1-2;/h6-12,17,19,22-24,29H,13-16H2,1-5H3,(H,30,34)(H,31,33);13,15-18H,7-12H2,1-6H3,(H,21,24)(H,22,25);1-2H3;1H4/t17-,19+,22-,23-,24+;13-,15-,16+,17-,18+;;/m01../s1.

What are the key properties of (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?

(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 has a molecular weight of 876.29 g/mol, XLogP of 7.30, 12 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 167586207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).