(3R)-3-[[(2S)-2-[[2-(2-fluorophenyl)acetyl]amino]-3-methylpentanoyl]amino]-N-[(3S)-3-methyl-1-(oxan-4-ylmethylamino)-1-sulfanylidenepentan-2-yl]-8-(trifluoromethyl)-1,2,4,9-tetrahydrocarbazole-3-carboxamide

C40H51F4N5O4S — CID 25102932

About (3R)-3-[[(2S)-2-[[2-(2-fluorophenyl)acetyl]amino]-3-methylpentanoyl]amino]-N-[(3S)-3-methyl-1-(oxan-4-ylmethylamino)-1-sulfanylidenepentan-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)-3-methyl-1-(oxan-4-ylmethylamino)-1-sulfanylidenepentan-2-yl]-8-(trifluoromethyl)-1,2,4,9-tetrahydrocarbazole-3-carboxamide (PubChem CID 25102932) has the molecular formula C40H51F4N5O4S and a molecular weight of 773.94 g/mol. Its IUPAC name is (3R)-3-[[(2S)-2-[[2-(2-fluorophenyl)acetyl]amino]-3-methylpentanoyl]amino]-N-[(3S)-3-methyl-1-(oxan-4-ylmethylamino)-1-sulfanylidenepentan-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)-3-methyl-1-(oxan-4-ylmethylamino)-1-sulfanylidenepentan-2-yl]-8-(trifluoromethyl)-1,2,4,9-tetrahydrocarbazole-3-carboxamide
• PubChem CID: 25102932
• Molecular Formula: C40H51F4N5O4S
• Molecular Weight: 773.94 g/mol
• Exact Mass: 773.36
• IUPAC Name: (3R)-3-[[(2S)-2-[[2-(2-fluorophenyl)acetyl]amino]-3-methylpentanoyl]amino]-N-[(3S)-3-methyl-1-(oxan-4-ylmethylamino)-1-sulfanylidenepentan-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(=S)NCC2CCOCC2)[C@@H](C)CC)CCc2[nH]c3c(C(F)(F)F)cccc3c2C1
• InChI: InChI=1S/C40H51F4N5O4S/c1-5-23(3)33(47-32(50)20-26-10-7-8-13-30(26)41)36(51)49-39(17-14-31-28(21-39)27-11-9-12-29(35(27)46-31)40(42,43)44)38(52)48-34(24(4)6-2)37(54)45-22-25-15-18-53-19-16-25/h7-13,23-25,33-34,46H,5-6,14-22H2,1-4H3,(H,45,54)(H,47,50)(H,48,52)(H,49,51)/t23?,24-,33-,34?,39+/m0/s1
• InChIKey: VQHLXAPYUOWWEL-YMUGDEBQSA-N
• XLogP: 6.32
• TPSA: 124.35 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	773.94
LogP ≤ 5	6.32
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', '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)-3-methyl-1-(oxan-4-ylmethylamino)-1-sulfanylidenepentan-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)-3-methyl-1-(oxan-4-ylmethylamino)-1-sulfanylidenepentan-2-yl]-8-(trifluoromethyl)-1,2,4,9-tetrahydrocarbazole-3-carboxamide (CID 25102932) is (3R)-3-[[(2S)-2-[[2-(2-fluorophenyl)acetyl]amino]-3-methylpentanoyl]amino]-N-[(3S)-3-methyl-1-(oxan-4-ylmethylamino)-1-sulfanylidenepentan-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)-3-methyl-1-(oxan-4-ylmethylamino)-1-sulfanylidenepentan-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)-3-methyl-1-(oxan-4-ylmethylamino)-1-sulfanylidenepentan-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(=S)NCC2CCOCC2)[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)-3-methyl-1-(oxan-4-ylmethylamino)-1-sulfanylidenepentan-2-yl]-8-(trifluoromethyl)-1,2,4,9-tetrahydrocarbazole-3-carboxamide?

The InChIKey is VQHLXAPYUOWWEL-YMUGDEBQSA-N. The full InChI is InChI=1S/C40H51F4N5O4S/c1-5-23(3)33(47-32(50)20-26-10-7-8-13-30(26)41)36(51)49-39(17-14-31-28(21-39)27-11-9-12-29(35(27)46-31)40(42,43)44)38(52)48-34(24(4)6-2)37(54)45-22-25-15-18-53-19-16-25/h7-13,23-25,33-34,46H,5-6,14-22H2,1-4H3,(H,45,54)(H,47,50)(H,48,52)(H,49,51)/t23?,24-,33-,34?,39+/m0/s1.

What are the key properties of (3R)-3-[[(2S)-2-[[2-(2-fluorophenyl)acetyl]amino]-3-methylpentanoyl]amino]-N-[(3S)-3-methyl-1-(oxan-4-ylmethylamino)-1-sulfanylidenepentan-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)-3-methyl-1-(oxan-4-ylmethylamino)-1-sulfanylidenepentan-2-yl]-8-(trifluoromethyl)-1,2,4,9-tetrahydrocarbazole-3-carboxamide has a molecular weight of 773.94 g/mol, XLogP of 6.32, 14 rotatable bonds, 5 hydrogen bond donors, and 5 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)-3-methyl-1-(oxan-4-ylmethylamino)-1-sulfanylidenepentan-2-yl]-8-(trifluoromethyl)-1,2,4,9-tetrahydrocarbazole-3-carboxamide is sourced from PubChem (CID 25102932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).