(3R)-N-[(1S,2S)-1-acetamido-2-methylbutyl]-3-[[2-[[2-(2-fluorophenyl)acetyl]amino]-3-methylpentanoyl]amino]-8-(trifluoromethyl)-1,2,4,9-tetrahydrocarbazole-3-carboxamide

C35H43F4N5O4 — CID 87343184

About (3R)-N-[(1S,2S)-1-acetamido-2-methylbutyl]-3-[[2-[[2-(2-fluorophenyl)acetyl]amino]-3-methylpentanoyl]amino]-8-(trifluoromethyl)-1,2,4,9-tetrahydrocarbazole-3-carboxamide

(3R)-N-[(1S,2S)-1-acetamido-2-methylbutyl]-3-[[2-[[2-(2-fluorophenyl)acetyl]amino]-3-methylpentanoyl]amino]-8-(trifluoromethyl)-1,2,4,9-tetrahydrocarbazole-3-carboxamide (PubChem CID 87343184) has the molecular formula C35H43F4N5O4 and a molecular weight of 673.75 g/mol. Its IUPAC name is (3R)-N-[(1S,2S)-1-acetamido-2-methylbutyl]-3-[[2-[[2-(2-fluorophenyl)acetyl]amino]-3-methylpentanoyl]amino]-8-(trifluoromethyl)-1,2,4,9-tetrahydrocarbazole-3-carboxamide.

Molecular Properties

• Compound Name: (3R)-N-[(1S,2S)-1-acetamido-2-methylbutyl]-3-[[2-[[2-(2-fluorophenyl)acetyl]amino]-3-methylpentanoyl]amino]-8-(trifluoromethyl)-1,2,4,9-tetrahydrocarbazole-3-carboxamide
• PubChem CID: 87343184
• Molecular Formula: C35H43F4N5O4
• Molecular Weight: 673.75 g/mol
• Exact Mass: 673.33
• IUPAC Name: (3R)-N-[(1S,2S)-1-acetamido-2-methylbutyl]-3-[[2-[[2-(2-fluorophenyl)acetyl]amino]-3-methylpentanoyl]amino]-8-(trifluoromethyl)-1,2,4,9-tetrahydrocarbazole-3-carboxamide
• SMILES: CCC(C)C(NC(=O)Cc1ccccc1F)C(=O)N[C@]1(C(=O)N[C@H](NC(C)=O)[C@@H](C)CC)CCc2[nH]c3c(C(F)(F)F)cccc3c2C1
• InChI: InChI=1S/C35H43F4N5O4/c1-6-19(3)29(42-28(46)17-22-11-8-9-14-26(22)36)32(47)44-34(33(48)43-31(20(4)7-2)40-21(5)45)16-15-27-24(18-34)23-12-10-13-25(30(23)41-27)35(37,38)39/h8-14,19-20,29,31,41H,6-7,15-18H2,1-5H3,(H,40,45)(H,42,46)(H,43,48)(H,44,47)/t19?,20-,29?,31-,34+/m0/s1
• InChIKey: FMJSLCSEABCEHP-RPDMOTSLSA-N
• XLogP: 5.07
• TPSA: 132.19 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	673.75
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[(1S,2S)-1-acetamido-2-methylbutyl]-3-[[2-[[2-(2-fluorophenyl)acetyl]amino]-3-methylpentanoyl]amino]-8-(trifluoromethyl)-1,2,4,9-tetrahydrocarbazole-3-carboxamide?

The IUPAC name of (3R)-N-[(1S,2S)-1-acetamido-2-methylbutyl]-3-[[2-[[2-(2-fluorophenyl)acetyl]amino]-3-methylpentanoyl]amino]-8-(trifluoromethyl)-1,2,4,9-tetrahydrocarbazole-3-carboxamide (CID 87343184) is (3R)-N-[(1S,2S)-1-acetamido-2-methylbutyl]-3-[[2-[[2-(2-fluorophenyl)acetyl]amino]-3-methylpentanoyl]amino]-8-(trifluoromethyl)-1,2,4,9-tetrahydrocarbazole-3-carboxamide.

What is the SMILES notation for (3R)-N-[(1S,2S)-1-acetamido-2-methylbutyl]-3-[[2-[[2-(2-fluorophenyl)acetyl]amino]-3-methylpentanoyl]amino]-8-(trifluoromethyl)-1,2,4,9-tetrahydrocarbazole-3-carboxamide?

The canonical SMILES for (3R)-N-[(1S,2S)-1-acetamido-2-methylbutyl]-3-[[2-[[2-(2-fluorophenyl)acetyl]amino]-3-methylpentanoyl]amino]-8-(trifluoromethyl)-1,2,4,9-tetrahydrocarbazole-3-carboxamide is CCC(C)C(NC(=O)Cc1ccccc1F)C(=O)N[C@]1(C(=O)N[C@H](NC(C)=O)[C@@H](C)CC)CCc2[nH]c3c(C(F)(F)F)cccc3c2C1.

What is the InChIKey of (3R)-N-[(1S,2S)-1-acetamido-2-methylbutyl]-3-[[2-[[2-(2-fluorophenyl)acetyl]amino]-3-methylpentanoyl]amino]-8-(trifluoromethyl)-1,2,4,9-tetrahydrocarbazole-3-carboxamide?

The InChIKey is FMJSLCSEABCEHP-RPDMOTSLSA-N. The full InChI is InChI=1S/C35H43F4N5O4/c1-6-19(3)29(42-28(46)17-22-11-8-9-14-26(22)36)32(47)44-34(33(48)43-31(20(4)7-2)40-21(5)45)16-15-27-24(18-34)23-12-10-13-25(30(23)41-27)35(37,38)39/h8-14,19-20,29,31,41H,6-7,15-18H2,1-5H3,(H,40,45)(H,42,46)(H,43,48)(H,44,47)/t19?,20-,29?,31-,34+/m0/s1.

What are the key properties of (3R)-N-[(1S,2S)-1-acetamido-2-methylbutyl]-3-[[2-[[2-(2-fluorophenyl)acetyl]amino]-3-methylpentanoyl]amino]-8-(trifluoromethyl)-1,2,4,9-tetrahydrocarbazole-3-carboxamide?

(3R)-N-[(1S,2S)-1-acetamido-2-methylbutyl]-3-[[2-[[2-(2-fluorophenyl)acetyl]amino]-3-methylpentanoyl]amino]-8-(trifluoromethyl)-1,2,4,9-tetrahydrocarbazole-3-carboxamide has a molecular weight of 673.75 g/mol, XLogP of 5.07, 12 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-N-[(1S,2S)-1-acetamido-2-methylbutyl]-3-[[2-[[2-(2-fluorophenyl)acetyl]amino]-3-methylpentanoyl]amino]-8-(trifluoromethyl)-1,2,4,9-tetrahydrocarbazole-3-carboxamide is sourced from PubChem (CID 87343184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).