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

C41H48F4N6O5 — CID 67292454

IUPAC(3R)-3-[[(2S)-2-[[2-(2-fluorophenyl)acetyl]amino]-3-methylpentanoyl]amino]-N-[(3S)-1-[2-(4-methoxyphenyl)hydrazinyl]-3-methyl-1-oxopentan-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(=O)NNc2ccc(OC)cc2)[C@@H](C)CC)CCc2[nH]c3c(C(F)(F)F)cccc3c2C1
InChIInChI=1S/C41H48F4N6O5/c1-6-23(3)34(47-33(52)21-25-11-8-9-14-31(25)42)37(53)49-40(20-19-32-29(22-40)28-12-10-13-30(36(28)46-32)41(43,44)45)39(55)48-35(24(4)7-2)38(54)51-50-26-15-17-27(56-5)18-16-26/h8-18,23-24,34-35,46,50H,6-7,19-22H2,1-5H3,(H,47,52)(H,48,55)(H,49,53)(H,51,54)/t23?,24-,34-,35?,40+/m0/s1
InChIKeyPCXJKONDOHVLPZ-AHBRNQLYSA-N
MW780.86 g/mol
LogP6.13
Rot. Bonds15

About (3R)-3-[[(2S)-2-[[2-(2-fluorophenyl)acetyl]amino]-3-methylpentanoyl]amino]-N-[(3S)-1-[2-(4-methoxyphenyl)hydrazinyl]-3-methyl-1-oxopentan-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-(4-methoxyphenyl)hydrazinyl]-3-methyl-1-oxopentan-2-yl]-8-(trifluoromethyl)-1,2,4,9-tetrahydrocarbazole-3-carboxamide (PubChem CID 67292454) has the molecular formula C41H48F4N6O5 and a molecular weight of 780.86 g/mol. Its IUPAC name is (3R)-3-[[(2S)-2-[[2-(2-fluorophenyl)acetyl]amino]-3-methylpentanoyl]amino]-N-[(3S)-1-[2-(4-methoxyphenyl)hydrazinyl]-3-methyl-1-oxopentan-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-(4-methoxyphenyl)hydrazinyl]-3-methyl-1-oxopentan-2-yl]-8-(trifluoromethyl)-1,2,4,9-tetrahydrocarbazole-3-carboxamide
PubChem CID67292454
Molecular FormulaC41H48F4N6O5
Molecular Weight780.86 g/mol
Exact Mass780.36
IUPAC Name(3R)-3-[[(2S)-2-[[2-(2-fluorophenyl)acetyl]amino]-3-methylpentanoyl]amino]-N-[(3S)-1-[2-(4-methoxyphenyl)hydrazinyl]-3-methyl-1-oxopentan-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(=O)NNc2ccc(OC)cc2)[C@@H](C)CC)CCc2[nH]c3c(C(F)(F)F)cccc3c2C1
InChIInChI=1S/C41H48F4N6O5/c1-6-23(3)34(47-33(52)21-25-11-8-9-14-31(25)42)37(53)49-40(20-19-32-29(22-40)28-12-10-13-30(36(28)46-32)41(43,44)45)39(55)48-35(24(4)7-2)38(54)51-50-26-15-17-27(56-5)18-16-26/h8-18,23-24,34-35,46,50H,6-7,19-22H2,1-5H3,(H,47,52)(H,48,55)(H,49,53)(H,51,54)/t23?,24-,34-,35?,40+/m0/s1
InChIKeyPCXJKONDOHVLPZ-AHBRNQLYSA-N
XLogP6.13
TPSA153.45 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500780.86
LogP ≤ 56.13
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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-(4-methoxyphenyl)hydrazinyl]-3-methyl-1-oxopentan-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-(4-methoxyphenyl)hydrazinyl]-3-methyl-1-oxopentan-2-yl]-8-(trifluoromethyl)-1,2,4,9-tetrahydrocarbazole-3-carboxamide (CID 67292454) is (3R)-3-[[(2S)-2-[[2-(2-fluorophenyl)acetyl]amino]-3-methylpentanoyl]amino]-N-[(3S)-1-[2-(4-methoxyphenyl)hydrazinyl]-3-methyl-1-oxopentan-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-(4-methoxyphenyl)hydrazinyl]-3-methyl-1-oxopentan-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-(4-methoxyphenyl)hydrazinyl]-3-methyl-1-oxopentan-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(=O)NNc2ccc(OC)cc2)[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-(4-methoxyphenyl)hydrazinyl]-3-methyl-1-oxopentan-2-yl]-8-(trifluoromethyl)-1,2,4,9-tetrahydrocarbazole-3-carboxamide?
The InChIKey is PCXJKONDOHVLPZ-AHBRNQLYSA-N. The full InChI is InChI=1S/C41H48F4N6O5/c1-6-23(3)34(47-33(52)21-25-11-8-9-14-31(25)42)37(53)49-40(20-19-32-29(22-40)28-12-10-13-30(36(28)46-32)41(43,44)45)39(55)48-35(24(4)7-2)38(54)51-50-26-15-17-27(56-5)18-16-26/h8-18,23-24,34-35,46,50H,6-7,19-22H2,1-5H3,(H,47,52)(H,48,55)(H,49,53)(H,51,54)/t23?,24-,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)-1-[2-(4-methoxyphenyl)hydrazinyl]-3-methyl-1-oxopentan-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-(4-methoxyphenyl)hydrazinyl]-3-methyl-1-oxopentan-2-yl]-8-(trifluoromethyl)-1,2,4,9-tetrahydrocarbazole-3-carboxamide has a molecular weight of 780.86 g/mol, XLogP of 6.13, 15 rotatable bonds, 6 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-(4-methoxyphenyl)hydrazinyl]-3-methyl-1-oxopentan-2-yl]-8-(trifluoromethyl)-1,2,4,9-tetrahydrocarbazole-3-carboxamide is sourced from PubChem (CID 67292454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).