(3R)-3-[[(2S)-2-[[2-(2-fluorophenyl)acetyl]amino]-3-methylpentanoyl]amino]-N-[(3S)-1-[2-(furan-2-carbonyl)hydrazinyl]-3-methyl-1-oxopentan-2-yl]-8-(trifluoromethyl)-1,2,4,9-tetrahydrocarbazole-3-carboxamide

C39H44F4N6O6 — CID 67291459

About (3R)-3-[[(2S)-2-[[2-(2-fluorophenyl)acetyl]amino]-3-methylpentanoyl]amino]-N-[(3S)-1-[2-(furan-2-carbonyl)hydrazinyl]-3-methyl-1-oxopentan-2-yl]-8-(trifluoromethyl)-1,2,4,9-tetrahydrocarbazole-3-carboxamide

(3R)-3-[[(2S)-2-[[2-(2-fluorophenyl)acetyl]amino]-3-methylpentanoyl]amino]-N-[(3S)-1-[2-(furan-2-carbonyl)hydrazinyl]-3-methyl-1-oxopentan-2-yl]-8-(trifluoromethyl)-1,2,4,9-tetrahydrocarbazole-3-carboxamide (PubChem CID 67291459) has the molecular formula C39H44F4N6O6 and a molecular weight of 768.81 g/mol. Its IUPAC name is (3R)-3-[[(2S)-2-[[2-(2-fluorophenyl)acetyl]amino]-3-methylpentanoyl]amino]-N-[(3S)-1-[2-(furan-2-carbonyl)hydrazinyl]-3-methyl-1-oxopentan-2-yl]-8-(trifluoromethyl)-1,2,4,9-tetrahydrocarbazole-3-carboxamide.

Molecular Properties

• Compound Name: (3R)-3-[[(2S)-2-[[2-(2-fluorophenyl)acetyl]amino]-3-methylpentanoyl]amino]-N-[(3S)-1-[2-(furan-2-carbonyl)hydrazinyl]-3-methyl-1-oxopentan-2-yl]-8-(trifluoromethyl)-1,2,4,9-tetrahydrocarbazole-3-carboxamide
• PubChem CID: 67291459
• Molecular Formula: C39H44F4N6O6
• Molecular Weight: 768.81 g/mol
• Exact Mass: 768.33
• IUPAC Name: (3R)-3-[[(2S)-2-[[2-(2-fluorophenyl)acetyl]amino]-3-methylpentanoyl]amino]-N-[(3S)-1-[2-(furan-2-carbonyl)hydrazinyl]-3-methyl-1-oxopentan-2-yl]-8-(trifluoromethyl)-1,2,4,9-tetrahydrocarbazole-3-carboxamide
• SMILES: CCC(C)[C@H](NC(=O)Cc1ccccc1F)C(=O)N[C@]1(C(=O)NC(C(=O)NNC(=O)c2ccco2)[C@@H](C)CC)CCc2[nH]c3c(C(F)(F)F)cccc3c2C1
• InChI: InChI=1S/C39H44F4N6O6/c1-5-21(3)31(45-30(50)19-23-11-7-8-14-27(23)40)35(52)47-38(17-16-28-25(20-38)24-12-9-13-26(33(24)44-28)39(41,42)43)37(54)46-32(22(4)6-2)36(53)49-48-34(51)29-15-10-18-55-29/h7-15,18,21-22,31-32,44H,5-6,16-17,19-20H2,1-4H3,(H,45,50)(H,46,54)(H,47,52)(H,48,51)(H,49,53)/t21?,22-,31-,32?,38+/m0/s1
• InChIKey: XPACUCIKBWEHKP-BAXCPHQISA-N
• XLogP: 5.03
• TPSA: 174.43 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	768.81
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[(2S)-2-[[2-(2-fluorophenyl)acetyl]amino]-3-methylpentanoyl]amino]-N-[(3S)-1-[2-(furan-2-carbonyl)hydrazinyl]-3-methyl-1-oxopentan-2-yl]-8-(trifluoromethyl)-1,2,4,9-tetrahydrocarbazole-3-carboxamide?

The IUPAC name of (3R)-3-[[(2S)-2-[[2-(2-fluorophenyl)acetyl]amino]-3-methylpentanoyl]amino]-N-[(3S)-1-[2-(furan-2-carbonyl)hydrazinyl]-3-methyl-1-oxopentan-2-yl]-8-(trifluoromethyl)-1,2,4,9-tetrahydrocarbazole-3-carboxamide (CID 67291459) is (3R)-3-[[(2S)-2-[[2-(2-fluorophenyl)acetyl]amino]-3-methylpentanoyl]amino]-N-[(3S)-1-[2-(furan-2-carbonyl)hydrazinyl]-3-methyl-1-oxopentan-2-yl]-8-(trifluoromethyl)-1,2,4,9-tetrahydrocarbazole-3-carboxamide.

What is the SMILES notation for (3R)-3-[[(2S)-2-[[2-(2-fluorophenyl)acetyl]amino]-3-methylpentanoyl]amino]-N-[(3S)-1-[2-(furan-2-carbonyl)hydrazinyl]-3-methyl-1-oxopentan-2-yl]-8-(trifluoromethyl)-1,2,4,9-tetrahydrocarbazole-3-carboxamide?

The canonical SMILES for (3R)-3-[[(2S)-2-[[2-(2-fluorophenyl)acetyl]amino]-3-methylpentanoyl]amino]-N-[(3S)-1-[2-(furan-2-carbonyl)hydrazinyl]-3-methyl-1-oxopentan-2-yl]-8-(trifluoromethyl)-1,2,4,9-tetrahydrocarbazole-3-carboxamide is CCC(C)[C@H](NC(=O)Cc1ccccc1F)C(=O)N[C@]1(C(=O)NC(C(=O)NNC(=O)c2ccco2)[C@@H](C)CC)CCc2[nH]c3c(C(F)(F)F)cccc3c2C1.

What is the InChIKey of (3R)-3-[[(2S)-2-[[2-(2-fluorophenyl)acetyl]amino]-3-methylpentanoyl]amino]-N-[(3S)-1-[2-(furan-2-carbonyl)hydrazinyl]-3-methyl-1-oxopentan-2-yl]-8-(trifluoromethyl)-1,2,4,9-tetrahydrocarbazole-3-carboxamide?

The InChIKey is XPACUCIKBWEHKP-BAXCPHQISA-N. The full InChI is InChI=1S/C39H44F4N6O6/c1-5-21(3)31(45-30(50)19-23-11-7-8-14-27(23)40)35(52)47-38(17-16-28-25(20-38)24-12-9-13-26(33(24)44-28)39(41,42)43)37(54)46-32(22(4)6-2)36(53)49-48-34(51)29-15-10-18-55-29/h7-15,18,21-22,31-32,44H,5-6,16-17,19-20H2,1-4H3,(H,45,50)(H,46,54)(H,47,52)(H,48,51)(H,49,53)/t21?,22-,31-,32?,38+/m0/s1.

What are the key properties of (3R)-3-[[(2S)-2-[[2-(2-fluorophenyl)acetyl]amino]-3-methylpentanoyl]amino]-N-[(3S)-1-[2-(furan-2-carbonyl)hydrazinyl]-3-methyl-1-oxopentan-2-yl]-8-(trifluoromethyl)-1,2,4,9-tetrahydrocarbazole-3-carboxamide?

(3R)-3-[[(2S)-2-[[2-(2-fluorophenyl)acetyl]amino]-3-methylpentanoyl]amino]-N-[(3S)-1-[2-(furan-2-carbonyl)hydrazinyl]-3-methyl-1-oxopentan-2-yl]-8-(trifluoromethyl)-1,2,4,9-tetrahydrocarbazole-3-carboxamide has a molecular weight of 768.81 g/mol, XLogP of 5.03, 13 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-[[(2S)-2-[[2-(2-fluorophenyl)acetyl]amino]-3-methylpentanoyl]amino]-N-[(3S)-1-[2-(furan-2-carbonyl)hydrazinyl]-3-methyl-1-oxopentan-2-yl]-8-(trifluoromethyl)-1,2,4,9-tetrahydrocarbazole-3-carboxamide is sourced from PubChem (CID 67291459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).