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

C39H47F4N7O3S — CID 87343052

IUPAC(3R)-3-[[(2S)-2-[[2-(2-fluorophenyl)acetyl]amino]-3-methylpentanoyl]amino]-N-[(3S)-1-(2-imidazol-1-ylethylamino)-3-methyl-1-sulfanylidenepentan-2-yl]-8-(trifluoromethyl)-1,2,4,9-tetrahydrocarbazole-3-carboxamide
SMILESCCC(C)[C@H](NC(=O)Cc1ccccc1F)C(=O)N[C@]1(C(=O)NC(C(=S)NCCn2ccnc2)[C@@H](C)CC)CCc2[nH]c3c(C(F)(F)F)cccc3c2C1
InChIInChI=1S/C39H47F4N7O3S/c1-5-23(3)32(47-31(51)20-25-10-7-8-13-29(25)40)35(52)49-38(15-14-30-27(21-38)26-11-9-12-28(34(26)46-30)39(41,42)43)37(53)48-33(24(4)6-2)36(54)45-17-19-50-18-16-44-22-50/h7-13,16,18,22-24,32-33,46H,5-6,14-15,17,19-21H2,1-4H3,(H,45,54)(H,47,51)(H,48,53)(H,49,52)/t23?,24-,32-,33?,38+/m0/s1
InChIKeyLIUCATSOAYMSDE-UALZLHSRSA-N
MW769.91 g/mol
LogP5.79
Rot. Bonds15

About (3R)-3-[[(2S)-2-[[2-(2-fluorophenyl)acetyl]amino]-3-methylpentanoyl]amino]-N-[(3S)-1-(2-imidazol-1-ylethylamino)-3-methyl-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)-1-(2-imidazol-1-ylethylamino)-3-methyl-1-sulfanylidenepentan-2-yl]-8-(trifluoromethyl)-1,2,4,9-tetrahydrocarbazole-3-carboxamide (PubChem CID 87343052) has the molecular formula C39H47F4N7O3S and a molecular weight of 769.91 g/mol. Its IUPAC name is (3R)-3-[[(2S)-2-[[2-(2-fluorophenyl)acetyl]amino]-3-methylpentanoyl]amino]-N-[(3S)-1-(2-imidazol-1-ylethylamino)-3-methyl-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)-1-(2-imidazol-1-ylethylamino)-3-methyl-1-sulfanylidenepentan-2-yl]-8-(trifluoromethyl)-1,2,4,9-tetrahydrocarbazole-3-carboxamide
PubChem CID87343052
Molecular FormulaC39H47F4N7O3S
Molecular Weight769.91 g/mol
Exact Mass769.34
IUPAC Name(3R)-3-[[(2S)-2-[[2-(2-fluorophenyl)acetyl]amino]-3-methylpentanoyl]amino]-N-[(3S)-1-(2-imidazol-1-ylethylamino)-3-methyl-1-sulfanylidenepentan-2-yl]-8-(trifluoromethyl)-1,2,4,9-tetrahydrocarbazole-3-carboxamide
SMILESCCC(C)[C@H](NC(=O)Cc1ccccc1F)C(=O)N[C@]1(C(=O)NC(C(=S)NCCn2ccnc2)[C@@H](C)CC)CCc2[nH]c3c(C(F)(F)F)cccc3c2C1
InChIInChI=1S/C39H47F4N7O3S/c1-5-23(3)32(47-31(51)20-25-10-7-8-13-29(25)40)35(52)49-38(15-14-30-27(21-38)26-11-9-12-28(34(26)46-30)39(41,42)43)37(53)48-33(24(4)6-2)36(54)45-17-19-50-18-16-44-22-50/h7-13,16,18,22-24,32-33,46H,5-6,14-15,17,19-21H2,1-4H3,(H,45,54)(H,47,51)(H,48,53)(H,49,52)/t23?,24-,32-,33?,38+/m0/s1
InChIKeyLIUCATSOAYMSDE-UALZLHSRSA-N
XLogP5.79
TPSA132.94 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500769.91
LogP ≤ 55.79
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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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-imidazol-1-ylethylamino)-3-methyl-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)-1-(2-imidazol-1-ylethylamino)-3-methyl-1-sulfanylidenepentan-2-yl]-8-(trifluoromethyl)-1,2,4,9-tetrahydrocarbazole-3-carboxamide (CID 87343052) is (3R)-3-[[(2S)-2-[[2-(2-fluorophenyl)acetyl]amino]-3-methylpentanoyl]amino]-N-[(3S)-1-(2-imidazol-1-ylethylamino)-3-methyl-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)-1-(2-imidazol-1-ylethylamino)-3-methyl-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)-1-(2-imidazol-1-ylethylamino)-3-methyl-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)NCCn2ccnc2)[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-imidazol-1-ylethylamino)-3-methyl-1-sulfanylidenepentan-2-yl]-8-(trifluoromethyl)-1,2,4,9-tetrahydrocarbazole-3-carboxamide?
The InChIKey is LIUCATSOAYMSDE-UALZLHSRSA-N. The full InChI is InChI=1S/C39H47F4N7O3S/c1-5-23(3)32(47-31(51)20-25-10-7-8-13-29(25)40)35(52)49-38(15-14-30-27(21-38)26-11-9-12-28(34(26)46-30)39(41,42)43)37(53)48-33(24(4)6-2)36(54)45-17-19-50-18-16-44-22-50/h7-13,16,18,22-24,32-33,46H,5-6,14-15,17,19-21H2,1-4H3,(H,45,54)(H,47,51)(H,48,53)(H,49,52)/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)-1-(2-imidazol-1-ylethylamino)-3-methyl-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)-1-(2-imidazol-1-ylethylamino)-3-methyl-1-sulfanylidenepentan-2-yl]-8-(trifluoromethyl)-1,2,4,9-tetrahydrocarbazole-3-carboxamide has a molecular weight of 769.91 g/mol, XLogP of 5.79, 15 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)-1-(2-imidazol-1-ylethylamino)-3-methyl-1-sulfanylidenepentan-2-yl]-8-(trifluoromethyl)-1,2,4,9-tetrahydrocarbazole-3-carboxamide is sourced from PubChem (CID 87343052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).