(3R)-3-[[(2S)-2-[[2-(2-fluorophenyl)acetyl]amino]-3-methylpentanoyl]amino]-N-[(3S)-3-methyl-1-oxo-1-[4-(tetrazol-1-yl)butylamino]pentan-2-yl]-8-(trifluoromethyl)-1,2,4,9-tetrahydrocarbazole-3-carboxamide

C39H49F4N9O4 — CID 67292148

IUPAC(3R)-3-[[(2S)-2-[[2-(2-fluorophenyl)acetyl]amino]-3-methylpentanoyl]amino]-N-[(3S)-3-methyl-1-oxo-1-[4-(tetrazol-1-yl)butylamino]pentan-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)NCCCCn2cnnn2)[C@@H](C)CC)CCc2[nH]c3c(C(F)(F)F)cccc3c2C1
InChIInChI=1S/C39H49F4N9O4/c1-5-23(3)32(35(54)44-18-9-10-19-52-22-45-50-51-52)48-37(56)38(17-16-30-27(21-38)26-13-11-14-28(34(26)46-30)39(41,42)43)49-36(55)33(24(4)6-2)47-31(53)20-25-12-7-8-15-29(25)40/h7-8,11-15,22-24,32-33,46H,5-6,9-10,16-21H2,1-4H3,(H,44,54)(H,47,53)(H,48,56)(H,49,55)/t23-,24?,32?,33-,38+/m0/s1
InChIKeyMQHTZYLFHUAWJP-ZDEPKHRISA-N
MW783.87 g/mol
LogP4.56
Rot. Bonds17

About (3R)-3-[[(2S)-2-[[2-(2-fluorophenyl)acetyl]amino]-3-methylpentanoyl]amino]-N-[(3S)-3-methyl-1-oxo-1-[4-(tetrazol-1-yl)butylamino]pentan-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-oxo-1-[4-(tetrazol-1-yl)butylamino]pentan-2-yl]-8-(trifluoromethyl)-1,2,4,9-tetrahydrocarbazole-3-carboxamide (PubChem CID 67292148) has the molecular formula C39H49F4N9O4 and a molecular weight of 783.87 g/mol. Its IUPAC name is (3R)-3-[[(2S)-2-[[2-(2-fluorophenyl)acetyl]amino]-3-methylpentanoyl]amino]-N-[(3S)-3-methyl-1-oxo-1-[4-(tetrazol-1-yl)butylamino]pentan-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-oxo-1-[4-(tetrazol-1-yl)butylamino]pentan-2-yl]-8-(trifluoromethyl)-1,2,4,9-tetrahydrocarbazole-3-carboxamide
PubChem CID67292148
Molecular FormulaC39H49F4N9O4
Molecular Weight783.87 g/mol
Exact Mass783.38
IUPAC Name(3R)-3-[[(2S)-2-[[2-(2-fluorophenyl)acetyl]amino]-3-methylpentanoyl]amino]-N-[(3S)-3-methyl-1-oxo-1-[4-(tetrazol-1-yl)butylamino]pentan-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)NCCCCn2cnnn2)[C@@H](C)CC)CCc2[nH]c3c(C(F)(F)F)cccc3c2C1
InChIInChI=1S/C39H49F4N9O4/c1-5-23(3)32(35(54)44-18-9-10-19-52-22-45-50-51-52)48-37(56)38(17-16-30-27(21-38)26-13-11-14-28(34(26)46-30)39(41,42)43)49-36(55)33(24(4)6-2)47-31(53)20-25-12-7-8-15-29(25)40/h7-8,11-15,22-24,32-33,46H,5-6,9-10,16-21H2,1-4H3,(H,44,54)(H,47,53)(H,48,56)(H,49,55)/t23-,24?,32?,33-,38+/m0/s1
InChIKeyMQHTZYLFHUAWJP-ZDEPKHRISA-N
XLogP4.56
TPSA175.79 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms56
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500783.87
LogP ≤ 54.56
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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-oxo-1-[4-(tetrazol-1-yl)butylamino]pentan-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-oxo-1-[4-(tetrazol-1-yl)butylamino]pentan-2-yl]-8-(trifluoromethyl)-1,2,4,9-tetrahydrocarbazole-3-carboxamide (CID 67292148) is (3R)-3-[[(2S)-2-[[2-(2-fluorophenyl)acetyl]amino]-3-methylpentanoyl]amino]-N-[(3S)-3-methyl-1-oxo-1-[4-(tetrazol-1-yl)butylamino]pentan-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-oxo-1-[4-(tetrazol-1-yl)butylamino]pentan-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-oxo-1-[4-(tetrazol-1-yl)butylamino]pentan-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)NCCCCn2cnnn2)[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-oxo-1-[4-(tetrazol-1-yl)butylamino]pentan-2-yl]-8-(trifluoromethyl)-1,2,4,9-tetrahydrocarbazole-3-carboxamide?
The InChIKey is MQHTZYLFHUAWJP-ZDEPKHRISA-N. The full InChI is InChI=1S/C39H49F4N9O4/c1-5-23(3)32(35(54)44-18-9-10-19-52-22-45-50-51-52)48-37(56)38(17-16-30-27(21-38)26-13-11-14-28(34(26)46-30)39(41,42)43)49-36(55)33(24(4)6-2)47-31(53)20-25-12-7-8-15-29(25)40/h7-8,11-15,22-24,32-33,46H,5-6,9-10,16-21H2,1-4H3,(H,44,54)(H,47,53)(H,48,56)(H,49,55)/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-oxo-1-[4-(tetrazol-1-yl)butylamino]pentan-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-oxo-1-[4-(tetrazol-1-yl)butylamino]pentan-2-yl]-8-(trifluoromethyl)-1,2,4,9-tetrahydrocarbazole-3-carboxamide has a molecular weight of 783.87 g/mol, XLogP of 4.56, 17 rotatable bonds, 5 hydrogen bond donors, and 8 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-oxo-1-[4-(tetrazol-1-yl)butylamino]pentan-2-yl]-8-(trifluoromethyl)-1,2,4,9-tetrahydrocarbazole-3-carboxamide is sourced from PubChem (CID 67292148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).