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

C39H50F4N6O4S — CID 25104281

About (3R)-3-[[(2S)-2-[[2-(2-fluorophenyl)acetyl]amino]-3-methylpentanoyl]amino]-N-[(3S)-3-methyl-1-(morpholin-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-(morpholin-4-ylmethylamino)-1-sulfanylidenepentan-2-yl]-8-(trifluoromethyl)-1,2,4,9-tetrahydrocarbazole-3-carboxamide (PubChem CID 25104281) has the molecular formula C39H50F4N6O4S and a molecular weight of 774.93 g/mol. Its IUPAC name is (3R)-3-[[(2S)-2-[[2-(2-fluorophenyl)acetyl]amino]-3-methylpentanoyl]amino]-N-[(3S)-3-methyl-1-(morpholin-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-(morpholin-4-ylmethylamino)-1-sulfanylidenepentan-2-yl]-8-(trifluoromethyl)-1,2,4,9-tetrahydrocarbazole-3-carboxamide
• PubChem CID: 25104281
• Molecular Formula: C39H50F4N6O4S
• Molecular Weight: 774.93 g/mol
• Exact Mass: 774.36
• IUPAC Name: (3R)-3-[[(2S)-2-[[2-(2-fluorophenyl)acetyl]amino]-3-methylpentanoyl]amino]-N-[(3S)-3-methyl-1-(morpholin-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)NCN2CCOCC2)[C@@H](C)CC)CCc2[nH]c3c(C(F)(F)F)cccc3c2C1
• InChI: InChI=1S/C39H50F4N6O4S/c1-5-23(3)32(46-31(50)20-25-10-7-8-13-29(25)40)35(51)48-38(15-14-30-27(21-38)26-11-9-12-28(34(26)45-30)39(41,42)43)37(52)47-33(24(4)6-2)36(54)44-22-49-16-18-53-19-17-49/h7-13,23-24,32-33,45H,5-6,14-22H2,1-4H3,(H,44,54)(H,46,50)(H,47,52)(H,48,51)/t23?,24-,32-,33?,38+/m0/s1
• InChIKey: UGSPUQICLVZVRY-UALZLHSRSA-N
• XLogP: 5.18
• TPSA: 127.59 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	774.93
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

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-(morpholin-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-(morpholin-4-ylmethylamino)-1-sulfanylidenepentan-2-yl]-8-(trifluoromethyl)-1,2,4,9-tetrahydrocarbazole-3-carboxamide (CID 25104281) is (3R)-3-[[(2S)-2-[[2-(2-fluorophenyl)acetyl]amino]-3-methylpentanoyl]amino]-N-[(3S)-3-methyl-1-(morpholin-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-(morpholin-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-(morpholin-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)NCN2CCOCC2)[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-(morpholin-4-ylmethylamino)-1-sulfanylidenepentan-2-yl]-8-(trifluoromethyl)-1,2,4,9-tetrahydrocarbazole-3-carboxamide?

The InChIKey is UGSPUQICLVZVRY-UALZLHSRSA-N. The full InChI is InChI=1S/C39H50F4N6O4S/c1-5-23(3)32(46-31(50)20-25-10-7-8-13-29(25)40)35(51)48-38(15-14-30-27(21-38)26-11-9-12-28(34(26)45-30)39(41,42)43)37(52)47-33(24(4)6-2)36(54)44-22-49-16-18-53-19-17-49/h7-13,23-24,32-33,45H,5-6,14-22H2,1-4H3,(H,44,54)(H,46,50)(H,47,52)(H,48,51)/t23?,24-,32-,33?,38+/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-(morpholin-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-(morpholin-4-ylmethylamino)-1-sulfanylidenepentan-2-yl]-8-(trifluoromethyl)-1,2,4,9-tetrahydrocarbazole-3-carboxamide has a molecular weight of 774.93 g/mol, XLogP of 5.18, 14 rotatable bonds, 5 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)-3-methyl-1-(morpholin-4-ylmethylamino)-1-sulfanylidenepentan-2-yl]-8-(trifluoromethyl)-1,2,4,9-tetrahydrocarbazole-3-carboxamide is sourced from PubChem (CID 25104281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).