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

C41H48F4N6O3S — CID 87342663

IUPAC(3R)-3-[[(2S)-2-[[2-(2-fluorophenyl)acetyl]amino]-3-methylpentanoyl]amino]-N-[(3S)-3-methyl-1-(2-pyridin-4-ylethylamino)-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)NCCc2ccncc2)[C@@H](C)CC)CCc2[nH]c3c(C(F)(F)F)cccc3c2C1
InChIInChI=1S/C41H48F4N6O3S/c1-5-24(3)34(49-33(52)22-27-10-7-8-13-31(27)42)37(53)51-40(18-14-32-29(23-40)28-11-9-12-30(36(28)48-32)41(43,44)45)39(54)50-35(25(4)6-2)38(55)47-21-17-26-15-19-46-20-16-26/h7-13,15-16,19-20,24-25,34-35,48H,5-6,14,17-18,21-23H2,1-4H3,(H,47,55)(H,49,52)(H,50,54)(H,51,53)/t24?,25-,34-,35?,40+/m0/s1
InChIKeyCWHUSQWRKACEAM-BNOUQGNBSA-N
MW780.93 g/mol
LogP6.53
Rot. Bonds15

About (3R)-3-[[(2S)-2-[[2-(2-fluorophenyl)acetyl]amino]-3-methylpentanoyl]amino]-N-[(3S)-3-methyl-1-(2-pyridin-4-ylethylamino)-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-(2-pyridin-4-ylethylamino)-1-sulfanylidenepentan-2-yl]-8-(trifluoromethyl)-1,2,4,9-tetrahydrocarbazole-3-carboxamide (PubChem CID 87342663) has the molecular formula C41H48F4N6O3S and a molecular weight of 780.93 g/mol. Its IUPAC name is (3R)-3-[[(2S)-2-[[2-(2-fluorophenyl)acetyl]amino]-3-methylpentanoyl]amino]-N-[(3S)-3-methyl-1-(2-pyridin-4-ylethylamino)-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-(2-pyridin-4-ylethylamino)-1-sulfanylidenepentan-2-yl]-8-(trifluoromethyl)-1,2,4,9-tetrahydrocarbazole-3-carboxamide
PubChem CID87342663
Molecular FormulaC41H48F4N6O3S
Molecular Weight780.93 g/mol
Exact Mass780.34
IUPAC Name(3R)-3-[[(2S)-2-[[2-(2-fluorophenyl)acetyl]amino]-3-methylpentanoyl]amino]-N-[(3S)-3-methyl-1-(2-pyridin-4-ylethylamino)-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)NCCc2ccncc2)[C@@H](C)CC)CCc2[nH]c3c(C(F)(F)F)cccc3c2C1
InChIInChI=1S/C41H48F4N6O3S/c1-5-24(3)34(49-33(52)22-27-10-7-8-13-31(27)42)37(53)51-40(18-14-32-29(23-40)28-11-9-12-30(36(28)48-32)41(43,44)45)39(54)50-35(25(4)6-2)38(55)47-21-17-26-15-19-46-20-16-26/h7-13,15-16,19-20,24-25,34-35,48H,5-6,14,17-18,21-23H2,1-4H3,(H,47,55)(H,49,52)(H,50,54)(H,51,53)/t24?,25-,34-,35?,40+/m0/s1
InChIKeyCWHUSQWRKACEAM-BNOUQGNBSA-N
XLogP6.53
TPSA128.01 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500780.93
LogP ≤ 56.53
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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)-3-methyl-1-(2-pyridin-4-ylethylamino)-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-(2-pyridin-4-ylethylamino)-1-sulfanylidenepentan-2-yl]-8-(trifluoromethyl)-1,2,4,9-tetrahydrocarbazole-3-carboxamide (CID 87342663) is (3R)-3-[[(2S)-2-[[2-(2-fluorophenyl)acetyl]amino]-3-methylpentanoyl]amino]-N-[(3S)-3-methyl-1-(2-pyridin-4-ylethylamino)-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-(2-pyridin-4-ylethylamino)-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-(2-pyridin-4-ylethylamino)-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)NCCc2ccncc2)[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-(2-pyridin-4-ylethylamino)-1-sulfanylidenepentan-2-yl]-8-(trifluoromethyl)-1,2,4,9-tetrahydrocarbazole-3-carboxamide?
The InChIKey is CWHUSQWRKACEAM-BNOUQGNBSA-N. The full InChI is InChI=1S/C41H48F4N6O3S/c1-5-24(3)34(49-33(52)22-27-10-7-8-13-31(27)42)37(53)51-40(18-14-32-29(23-40)28-11-9-12-30(36(28)48-32)41(43,44)45)39(54)50-35(25(4)6-2)38(55)47-21-17-26-15-19-46-20-16-26/h7-13,15-16,19-20,24-25,34-35,48H,5-6,14,17-18,21-23H2,1-4H3,(H,47,55)(H,49,52)(H,50,54)(H,51,53)/t24?,25-,34-,35?,40+/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-(2-pyridin-4-ylethylamino)-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-(2-pyridin-4-ylethylamino)-1-sulfanylidenepentan-2-yl]-8-(trifluoromethyl)-1,2,4,9-tetrahydrocarbazole-3-carboxamide has a molecular weight of 780.93 g/mol, XLogP of 6.53, 15 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-(2-pyridin-4-ylethylamino)-1-sulfanylidenepentan-2-yl]-8-(trifluoromethyl)-1,2,4,9-tetrahydrocarbazole-3-carboxamide is sourced from PubChem (CID 87342663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).