(2S)-N-[2-[(3aR,6S,6aR)-1-[2-cyclohexylidene-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-6-(6-fluoro-1H-indol-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide

C₃₈H₅₄FN₇O₄ — CID 143960887

About (2S)-N-[2-[(3aR,6S,6aR)-1-[2-cyclohexylidene-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-6-(6-fluoro-1H-indol-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide

(2S)-N-[2-[(3aR,6S,6aR)-1-[2-cyclohexylidene-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-6-(6-fluoro-1H-indol-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide (PubChem CID 143960887) has the molecular formula C₃₈H₅₄FN₇O₄ and a molecular weight of 691.89 g/mol. Its IUPAC name is (2S)-N-[2-[(3aR,6S,6aR)-1-[2-cyclohexylidene-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-6-(6-fluoro-1H-indol-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide.

Molecular Properties

• Compound Name: (2S)-N-[2-[(3aR,6S,6aR)-1-[2-cyclohexylidene-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-6-(6-fluoro-1H-indol-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide
• PubChem CID: 143960887
• Molecular Formula: C₃₈H₅₄FN₇O₄
• Molecular Weight: 691.89 g/mol
• Exact Mass: 691.42
• IUPAC Name: (2S)-N-[2-[(3aR,6S,6aR)-1-[2-cyclohexylidene-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-6-(6-fluoro-1H-indol-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide
• SMILES: CN[C@@H](C)C(=O)NC(C(=O)N1CC[C@@H]2[C@H]1[C@@H](c1c[nH]c3cc(F)ccc13)CN2C(=O)C(NC(=O)[C@H](C)NC)C1CCCCC1)=C1CCCCC1
• InChI: InChI=1S/C38H54FN7O4/c1-22(40-3)35(47)43-32(24-11-7-5-8-12-24)37(49)45-18-17-31-34(45)29(28-20-42-30-19-26(39)15-16-27(28)30)21-46(31)38(50)33(25-13-9-6-10-14-25)44-36(48)23(2)41-4/h15-16,19-20,22-23,25,29,31,33-34,40-42H,5-14,17-18,21H2,1-4H3,(H,43,47)(H,44,48)/t22-,23-,29+,31+,33?,34+/m0/s1
• InChIKey: INZYKHWULGQGBT-WLUGEASPSA-N
• XLogP: 3.82
• TPSA: 138.67 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	691.89
LogP ≤ 5	3.82
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[2-[(3aR,6S,6aR)-1-[2-cyclohexylidene-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-6-(6-fluoro-1H-indol-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide?

The IUPAC name of (2S)-N-[2-[(3aR,6S,6aR)-1-[2-cyclohexylidene-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-6-(6-fluoro-1H-indol-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide (CID 143960887) is (2S)-N-[2-[(3aR,6S,6aR)-1-[2-cyclohexylidene-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-6-(6-fluoro-1H-indol-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide.

What is the SMILES notation for (2S)-N-[2-[(3aR,6S,6aR)-1-[2-cyclohexylidene-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-6-(6-fluoro-1H-indol-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide?

The canonical SMILES for (2S)-N-[2-[(3aR,6S,6aR)-1-[2-cyclohexylidene-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-6-(6-fluoro-1H-indol-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide is CN[C@@H](C)C(=O)NC(C(=O)N1CC[C@@H]2[C@H]1[C@@H](c1c[nH]c3cc(F)ccc13)CN2C(=O)C(NC(=O)[C@H](C)NC)C1CCCCC1)=C1CCCCC1.

What is the InChIKey of (2S)-N-[2-[(3aR,6S,6aR)-1-[2-cyclohexylidene-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-6-(6-fluoro-1H-indol-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide?

The InChIKey is INZYKHWULGQGBT-WLUGEASPSA-N. The full InChI is InChI=1S/C38H54FN7O4/c1-22(40-3)35(47)43-32(24-11-7-5-8-12-24)37(49)45-18-17-31-34(45)29(28-20-42-30-19-26(39)15-16-27(28)30)21-46(31)38(50)33(25-13-9-6-10-14-25)44-36(48)23(2)41-4/h15-16,19-20,22-23,25,29,31,33-34,40-42H,5-14,17-18,21H2,1-4H3,(H,43,47)(H,44,48)/t22-,23-,29+,31+,33?,34+/m0/s1.

What are the key properties of (2S)-N-[2-[(3aR,6S,6aR)-1-[2-cyclohexylidene-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-6-(6-fluoro-1H-indol-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide?

(2S)-N-[2-[(3aR,6S,6aR)-1-[2-cyclohexylidene-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-6-(6-fluoro-1H-indol-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide has a molecular weight of 691.89 g/mol, XLogP of 3.82, 10 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[2-[(3aR,6S,6aR)-1-[2-cyclohexylidene-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-6-(6-fluoro-1H-indol-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide is sourced from PubChem (CID 143960887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 143960887 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.