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

C40H47F4N5O3S — CID 89226955

IUPAC(3R)-3-[[(3S)-3-[[2-(2-fluorophenyl)acetyl]amino]-4-methylhex-1-en-2-yl]amino]-N-[(2S)-1-(furan-3-ylmethylamino)-3-methyl-1-sulfanylidenepentan-2-yl]-8-(trifluoromethyl)-1,2,4,9-tetrahydrocarbazole-3-carboxamide
SMILESC=C(N[C@]1(C(=O)N[C@H](C(=S)NCc2ccoc2)C(C)CC)CCc2[nH]c3c(C(F)(F)F)cccc3c2C1)[C@@H](NC(=O)Cc1ccccc1F)C(C)CC
InChIInChI=1S/C40H47F4N5O3S/c1-6-23(3)34(47-33(50)19-27-11-8-9-14-31(27)41)25(5)49-39(38(51)48-35(24(4)7-2)37(53)45-21-26-16-18-52-22-26)17-15-32-29(20-39)28-12-10-13-30(36(28)46-32)40(42,43)44/h8-14,16,18,22-24,34-35,46,49H,5-7,15,17,19-21H2,1-4H3,(H,45,53)(H,47,50)(H,48,51)/t23?,24?,34-,35-,39+/m0/s1
InChIKeyZIALBSDXLDEXLG-OPGIUDLKSA-N
MW753.91 g/mol
LogP7.67
Rot. Bonds15

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

(3R)-3-[[(3S)-3-[[2-(2-fluorophenyl)acetyl]amino]-4-methylhex-1-en-2-yl]amino]-N-[(2S)-1-(furan-3-ylmethylamino)-3-methyl-1-sulfanylidenepentan-2-yl]-8-(trifluoromethyl)-1,2,4,9-tetrahydrocarbazole-3-carboxamide (PubChem CID 89226955) has the molecular formula C40H47F4N5O3S and a molecular weight of 753.91 g/mol. Its IUPAC name is (3R)-3-[[(3S)-3-[[2-(2-fluorophenyl)acetyl]amino]-4-methylhex-1-en-2-yl]amino]-N-[(2S)-1-(furan-3-ylmethylamino)-3-methyl-1-sulfanylidenepentan-2-yl]-8-(trifluoromethyl)-1,2,4,9-tetrahydrocarbazole-3-carboxamide.

Molecular Properties

Compound Name(3R)-3-[[(3S)-3-[[2-(2-fluorophenyl)acetyl]amino]-4-methylhex-1-en-2-yl]amino]-N-[(2S)-1-(furan-3-ylmethylamino)-3-methyl-1-sulfanylidenepentan-2-yl]-8-(trifluoromethyl)-1,2,4,9-tetrahydrocarbazole-3-carboxamide
PubChem CID89226955
Molecular FormulaC40H47F4N5O3S
Molecular Weight753.91 g/mol
Exact Mass753.33
IUPAC Name(3R)-3-[[(3S)-3-[[2-(2-fluorophenyl)acetyl]amino]-4-methylhex-1-en-2-yl]amino]-N-[(2S)-1-(furan-3-ylmethylamino)-3-methyl-1-sulfanylidenepentan-2-yl]-8-(trifluoromethyl)-1,2,4,9-tetrahydrocarbazole-3-carboxamide
SMILESC=C(N[C@]1(C(=O)N[C@H](C(=S)NCc2ccoc2)C(C)CC)CCc2[nH]c3c(C(F)(F)F)cccc3c2C1)[C@@H](NC(=O)Cc1ccccc1F)C(C)CC
InChIInChI=1S/C40H47F4N5O3S/c1-6-23(3)34(47-33(50)19-27-11-8-9-14-31(27)41)25(5)49-39(38(51)48-35(24(4)7-2)37(53)45-21-26-16-18-52-22-26)17-15-32-29(20-39)28-12-10-13-30(36(28)46-32)40(42,43)44/h8-14,16,18,22-24,34-35,46,49H,5-7,15,17,19-21H2,1-4H3,(H,45,53)(H,47,50)(H,48,51)/t23?,24?,34-,35-,39+/m0/s1
InChIKeyZIALBSDXLDEXLG-OPGIUDLKSA-N
XLogP7.67
TPSA111.19 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500753.91
LogP ≤ 57.67
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'}

Analyze (3R)-3-[[(3S)-3-[[2-(2-fluorophenyl)acetyl]amino]-4-methylhex-1-en-2-yl]amino]-N-[(2S)-1-(furan-3-ylmethylamino)-3-methyl-1-sulfanylidenepentan-2-yl]-8-(trifluoromethyl)-1,2,4,9-tetrahydrocarbazole-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[(3S)-3-[[2-(2-fluorophenyl)acetyl]amino]-4-methylhex-1-en-2-yl]amino]-N-[(2S)-1-(furan-3-ylmethylamino)-3-methyl-1-sulfanylidenepentan-2-yl]-8-(trifluoromethyl)-1,2,4,9-tetrahydrocarbazole-3-carboxamide?
The IUPAC name of (3R)-3-[[(3S)-3-[[2-(2-fluorophenyl)acetyl]amino]-4-methylhex-1-en-2-yl]amino]-N-[(2S)-1-(furan-3-ylmethylamino)-3-methyl-1-sulfanylidenepentan-2-yl]-8-(trifluoromethyl)-1,2,4,9-tetrahydrocarbazole-3-carboxamide (CID 89226955) is (3R)-3-[[(3S)-3-[[2-(2-fluorophenyl)acetyl]amino]-4-methylhex-1-en-2-yl]amino]-N-[(2S)-1-(furan-3-ylmethylamino)-3-methyl-1-sulfanylidenepentan-2-yl]-8-(trifluoromethyl)-1,2,4,9-tetrahydrocarbazole-3-carboxamide.
What is the SMILES notation for (3R)-3-[[(3S)-3-[[2-(2-fluorophenyl)acetyl]amino]-4-methylhex-1-en-2-yl]amino]-N-[(2S)-1-(furan-3-ylmethylamino)-3-methyl-1-sulfanylidenepentan-2-yl]-8-(trifluoromethyl)-1,2,4,9-tetrahydrocarbazole-3-carboxamide?
The canonical SMILES for (3R)-3-[[(3S)-3-[[2-(2-fluorophenyl)acetyl]amino]-4-methylhex-1-en-2-yl]amino]-N-[(2S)-1-(furan-3-ylmethylamino)-3-methyl-1-sulfanylidenepentan-2-yl]-8-(trifluoromethyl)-1,2,4,9-tetrahydrocarbazole-3-carboxamide is C=C(N[C@]1(C(=O)N[C@H](C(=S)NCc2ccoc2)C(C)CC)CCc2[nH]c3c(C(F)(F)F)cccc3c2C1)[C@@H](NC(=O)Cc1ccccc1F)C(C)CC.
What is the InChIKey of (3R)-3-[[(3S)-3-[[2-(2-fluorophenyl)acetyl]amino]-4-methylhex-1-en-2-yl]amino]-N-[(2S)-1-(furan-3-ylmethylamino)-3-methyl-1-sulfanylidenepentan-2-yl]-8-(trifluoromethyl)-1,2,4,9-tetrahydrocarbazole-3-carboxamide?
The InChIKey is ZIALBSDXLDEXLG-OPGIUDLKSA-N. The full InChI is InChI=1S/C40H47F4N5O3S/c1-6-23(3)34(47-33(50)19-27-11-8-9-14-31(27)41)25(5)49-39(38(51)48-35(24(4)7-2)37(53)45-21-26-16-18-52-22-26)17-15-32-29(20-39)28-12-10-13-30(36(28)46-32)40(42,43)44/h8-14,16,18,22-24,34-35,46,49H,5-7,15,17,19-21H2,1-4H3,(H,45,53)(H,47,50)(H,48,51)/t23?,24?,34-,35-,39+/m0/s1.
What are the key properties of (3R)-3-[[(3S)-3-[[2-(2-fluorophenyl)acetyl]amino]-4-methylhex-1-en-2-yl]amino]-N-[(2S)-1-(furan-3-ylmethylamino)-3-methyl-1-sulfanylidenepentan-2-yl]-8-(trifluoromethyl)-1,2,4,9-tetrahydrocarbazole-3-carboxamide?
(3R)-3-[[(3S)-3-[[2-(2-fluorophenyl)acetyl]amino]-4-methylhex-1-en-2-yl]amino]-N-[(2S)-1-(furan-3-ylmethylamino)-3-methyl-1-sulfanylidenepentan-2-yl]-8-(trifluoromethyl)-1,2,4,9-tetrahydrocarbazole-3-carboxamide has a molecular weight of 753.91 g/mol, XLogP of 7.67, 15 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[[(3S)-3-[[2-(2-fluorophenyl)acetyl]amino]-4-methylhex-1-en-2-yl]amino]-N-[(2S)-1-(furan-3-ylmethylamino)-3-methyl-1-sulfanylidenepentan-2-yl]-8-(trifluoromethyl)-1,2,4,9-tetrahydrocarbazole-3-carboxamide is sourced from PubChem (CID 89226955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).