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

C40H51F4N5O5 — CID 87342428

IUPAC3-[[(2S)-2-[[2-(2-fluorophenyl)acetyl]amino]-3-methylpentanoyl]amino]-N-[(1R,2S)-2-methyl-1-[[2-(oxan-4-yl)acetyl]amino]butyl]-8-(trifluoromethyl)-1,2,4,9-tetrahydrocarbazole-3-carboxamide
SMILESCCC(C)[C@H](NC(=O)Cc1ccccc1F)C(=O)NC1(C(=O)N[C@@H](NC(=O)CC2CCOCC2)[C@@H](C)CC)CCc2[nH]c3c(C(F)(F)F)cccc3c2C1
InChIInChI=1S/C40H51F4N5O5/c1-5-23(3)34(46-33(51)21-26-10-7-8-13-30(26)41)37(52)49-39(17-14-31-28(22-39)27-11-9-12-29(35(27)45-31)40(42,43)44)38(53)48-36(24(4)6-2)47-32(50)20-25-15-18-54-19-16-25/h7-13,23-25,34,36,45H,5-6,14-22H2,1-4H3,(H,46,51)(H,47,50)(H,48,53)(H,49,52)/t23?,24-,34-,36+,39?/m0/s1
InChIKeyCHODYMLWVLWKJH-SXAZMHLRSA-N
MW757.87 g/mol
LogP5.86
Rot. Bonds14

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

3-[[(2S)-2-[[2-(2-fluorophenyl)acetyl]amino]-3-methylpentanoyl]amino]-N-[(1R,2S)-2-methyl-1-[[2-(oxan-4-yl)acetyl]amino]butyl]-8-(trifluoromethyl)-1,2,4,9-tetrahydrocarbazole-3-carboxamide (PubChem CID 87342428) has the molecular formula C40H51F4N5O5 and a molecular weight of 757.87 g/mol. Its IUPAC name is 3-[[(2S)-2-[[2-(2-fluorophenyl)acetyl]amino]-3-methylpentanoyl]amino]-N-[(1R,2S)-2-methyl-1-[[2-(oxan-4-yl)acetyl]amino]butyl]-8-(trifluoromethyl)-1,2,4,9-tetrahydrocarbazole-3-carboxamide.

Molecular Properties

Compound Name3-[[(2S)-2-[[2-(2-fluorophenyl)acetyl]amino]-3-methylpentanoyl]amino]-N-[(1R,2S)-2-methyl-1-[[2-(oxan-4-yl)acetyl]amino]butyl]-8-(trifluoromethyl)-1,2,4,9-tetrahydrocarbazole-3-carboxamide
PubChem CID87342428
Molecular FormulaC40H51F4N5O5
Molecular Weight757.87 g/mol
Exact Mass757.38
IUPAC Name3-[[(2S)-2-[[2-(2-fluorophenyl)acetyl]amino]-3-methylpentanoyl]amino]-N-[(1R,2S)-2-methyl-1-[[2-(oxan-4-yl)acetyl]amino]butyl]-8-(trifluoromethyl)-1,2,4,9-tetrahydrocarbazole-3-carboxamide
SMILESCCC(C)[C@H](NC(=O)Cc1ccccc1F)C(=O)NC1(C(=O)N[C@@H](NC(=O)CC2CCOCC2)[C@@H](C)CC)CCc2[nH]c3c(C(F)(F)F)cccc3c2C1
InChIInChI=1S/C40H51F4N5O5/c1-5-23(3)34(46-33(51)21-26-10-7-8-13-30(26)41)37(52)49-39(17-14-31-28(22-39)27-11-9-12-29(35(27)45-31)40(42,43)44)38(53)48-36(24(4)6-2)47-32(50)20-25-15-18-54-19-16-25/h7-13,23-25,34,36,45H,5-6,14-22H2,1-4H3,(H,46,51)(H,47,50)(H,48,53)(H,49,52)/t23?,24-,34-,36+,39?/m0/s1
InChIKeyCHODYMLWVLWKJH-SXAZMHLRSA-N
XLogP5.86
TPSA141.42 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500757.87
LogP ≤ 55.86
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[(2S)-2-[[2-(2-fluorophenyl)acetyl]amino]-3-methylpentanoyl]amino]-N-[(1R,2S)-2-methyl-1-[[2-(oxan-4-yl)acetyl]amino]butyl]-8-(trifluoromethyl)-1,2,4,9-tetrahydrocarbazole-3-carboxamide?
The IUPAC name of 3-[[(2S)-2-[[2-(2-fluorophenyl)acetyl]amino]-3-methylpentanoyl]amino]-N-[(1R,2S)-2-methyl-1-[[2-(oxan-4-yl)acetyl]amino]butyl]-8-(trifluoromethyl)-1,2,4,9-tetrahydrocarbazole-3-carboxamide (CID 87342428) is 3-[[(2S)-2-[[2-(2-fluorophenyl)acetyl]amino]-3-methylpentanoyl]amino]-N-[(1R,2S)-2-methyl-1-[[2-(oxan-4-yl)acetyl]amino]butyl]-8-(trifluoromethyl)-1,2,4,9-tetrahydrocarbazole-3-carboxamide.
What is the SMILES notation for 3-[[(2S)-2-[[2-(2-fluorophenyl)acetyl]amino]-3-methylpentanoyl]amino]-N-[(1R,2S)-2-methyl-1-[[2-(oxan-4-yl)acetyl]amino]butyl]-8-(trifluoromethyl)-1,2,4,9-tetrahydrocarbazole-3-carboxamide?
The canonical SMILES for 3-[[(2S)-2-[[2-(2-fluorophenyl)acetyl]amino]-3-methylpentanoyl]amino]-N-[(1R,2S)-2-methyl-1-[[2-(oxan-4-yl)acetyl]amino]butyl]-8-(trifluoromethyl)-1,2,4,9-tetrahydrocarbazole-3-carboxamide is CCC(C)[C@H](NC(=O)Cc1ccccc1F)C(=O)NC1(C(=O)N[C@@H](NC(=O)CC2CCOCC2)[C@@H](C)CC)CCc2[nH]c3c(C(F)(F)F)cccc3c2C1.
What is the InChIKey of 3-[[(2S)-2-[[2-(2-fluorophenyl)acetyl]amino]-3-methylpentanoyl]amino]-N-[(1R,2S)-2-methyl-1-[[2-(oxan-4-yl)acetyl]amino]butyl]-8-(trifluoromethyl)-1,2,4,9-tetrahydrocarbazole-3-carboxamide?
The InChIKey is CHODYMLWVLWKJH-SXAZMHLRSA-N. The full InChI is InChI=1S/C40H51F4N5O5/c1-5-23(3)34(46-33(51)21-26-10-7-8-13-30(26)41)37(52)49-39(17-14-31-28(22-39)27-11-9-12-29(35(27)45-31)40(42,43)44)38(53)48-36(24(4)6-2)47-32(50)20-25-15-18-54-19-16-25/h7-13,23-25,34,36,45H,5-6,14-22H2,1-4H3,(H,46,51)(H,47,50)(H,48,53)(H,49,52)/t23?,24-,34-,36+,39?/m0/s1.
What are the key properties of 3-[[(2S)-2-[[2-(2-fluorophenyl)acetyl]amino]-3-methylpentanoyl]amino]-N-[(1R,2S)-2-methyl-1-[[2-(oxan-4-yl)acetyl]amino]butyl]-8-(trifluoromethyl)-1,2,4,9-tetrahydrocarbazole-3-carboxamide?
3-[[(2S)-2-[[2-(2-fluorophenyl)acetyl]amino]-3-methylpentanoyl]amino]-N-[(1R,2S)-2-methyl-1-[[2-(oxan-4-yl)acetyl]amino]butyl]-8-(trifluoromethyl)-1,2,4,9-tetrahydrocarbazole-3-carboxamide has a molecular weight of 757.87 g/mol, XLogP of 5.86, 14 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2S)-2-[[2-(2-fluorophenyl)acetyl]amino]-3-methylpentanoyl]amino]-N-[(1R,2S)-2-methyl-1-[[2-(oxan-4-yl)acetyl]amino]butyl]-8-(trifluoromethyl)-1,2,4,9-tetrahydrocarbazole-3-carboxamide is sourced from PubChem (CID 87342428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).