2-(cyclopropylmethyl)-6,6,6-trifluoro-3-[[(3S)-9-fluoro-5-(4-methylphenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamoyl]hexanoic acid

C27H27F4N3O4 — CID 90083436

IUPAC2-(cyclopropylmethyl)-6,6,6-trifluoro-3-[[(3S)-9-fluoro-5-(4-methylphenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamoyl]hexanoic acid
SMILESCc1ccc(C2=N[C@H](NC(=O)C(CCC(F)(F)F)C(CC3CC3)C(=O)O)C(=O)Nc3c(F)cccc32)cc1
InChIInChI=1S/C27H27F4N3O4/c1-14-5-9-16(10-6-14)21-18-3-2-4-20(28)22(18)33-25(36)23(32-21)34-24(35)17(11-12-27(29,30)31)19(26(37)38)13-15-7-8-15/h2-6,9-10,15,17,19,23H,7-8,11-13H2,1H3,(H,33,36)(H,34,35)(H,37,38)/t17?,19?,23-/m1/s1
InChIKeyGBVQDQVSTXSEOU-MCSCQSGASA-N
MW533.52 g/mol
LogP4.83
Rot. Bonds9

About 2-(cyclopropylmethyl)-6,6,6-trifluoro-3-[[(3S)-9-fluoro-5-(4-methylphenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamoyl]hexanoic acid

2-(cyclopropylmethyl)-6,6,6-trifluoro-3-[[(3S)-9-fluoro-5-(4-methylphenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamoyl]hexanoic acid (PubChem CID 90083436) has the molecular formula C27H27F4N3O4 and a molecular weight of 533.52 g/mol. Its IUPAC name is 2-(cyclopropylmethyl)-6,6,6-trifluoro-3-[[(3S)-9-fluoro-5-(4-methylphenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamoyl]hexanoic acid.

Molecular Properties

Compound Name2-(cyclopropylmethyl)-6,6,6-trifluoro-3-[[(3S)-9-fluoro-5-(4-methylphenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamoyl]hexanoic acid
PubChem CID90083436
Molecular FormulaC27H27F4N3O4
Molecular Weight533.52 g/mol
Exact Mass533.19
IUPAC Name2-(cyclopropylmethyl)-6,6,6-trifluoro-3-[[(3S)-9-fluoro-5-(4-methylphenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamoyl]hexanoic acid
SMILESCc1ccc(C2=N[C@H](NC(=O)C(CCC(F)(F)F)C(CC3CC3)C(=O)O)C(=O)Nc3c(F)cccc32)cc1
InChIInChI=1S/C27H27F4N3O4/c1-14-5-9-16(10-6-14)21-18-3-2-4-20(28)22(18)33-25(36)23(32-21)34-24(35)17(11-12-27(29,30)31)19(26(37)38)13-15-7-8-15/h2-6,9-10,15,17,19,23H,7-8,11-13H2,1H3,(H,33,36)(H,34,35)(H,37,38)/t17?,19?,23-/m1/s1
InChIKeyGBVQDQVSTXSEOU-MCSCQSGASA-N
XLogP4.83
TPSA107.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.52
LogP ≤ 54.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 2-(cyclopropylmethyl)-6,6,6-trifluoro-3-[[(3S)-9-fluoro-5-(4-methylphenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamoyl]hexanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(cyclopropylmethyl)-6,6,6-trifluoro-3-[[(3S)-9-fluoro-5-(4-methylphenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamoyl]hexanoic acid?
The IUPAC name of 2-(cyclopropylmethyl)-6,6,6-trifluoro-3-[[(3S)-9-fluoro-5-(4-methylphenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamoyl]hexanoic acid (CID 90083436) is 2-(cyclopropylmethyl)-6,6,6-trifluoro-3-[[(3S)-9-fluoro-5-(4-methylphenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamoyl]hexanoic acid.
What is the SMILES notation for 2-(cyclopropylmethyl)-6,6,6-trifluoro-3-[[(3S)-9-fluoro-5-(4-methylphenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamoyl]hexanoic acid?
The canonical SMILES for 2-(cyclopropylmethyl)-6,6,6-trifluoro-3-[[(3S)-9-fluoro-5-(4-methylphenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamoyl]hexanoic acid is Cc1ccc(C2=N[C@H](NC(=O)C(CCC(F)(F)F)C(CC3CC3)C(=O)O)C(=O)Nc3c(F)cccc32)cc1.
What is the InChIKey of 2-(cyclopropylmethyl)-6,6,6-trifluoro-3-[[(3S)-9-fluoro-5-(4-methylphenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamoyl]hexanoic acid?
The InChIKey is GBVQDQVSTXSEOU-MCSCQSGASA-N. The full InChI is InChI=1S/C27H27F4N3O4/c1-14-5-9-16(10-6-14)21-18-3-2-4-20(28)22(18)33-25(36)23(32-21)34-24(35)17(11-12-27(29,30)31)19(26(37)38)13-15-7-8-15/h2-6,9-10,15,17,19,23H,7-8,11-13H2,1H3,(H,33,36)(H,34,35)(H,37,38)/t17?,19?,23-/m1/s1.
What are the key properties of 2-(cyclopropylmethyl)-6,6,6-trifluoro-3-[[(3S)-9-fluoro-5-(4-methylphenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamoyl]hexanoic acid?
2-(cyclopropylmethyl)-6,6,6-trifluoro-3-[[(3S)-9-fluoro-5-(4-methylphenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamoyl]hexanoic acid has a molecular weight of 533.52 g/mol, XLogP of 4.83, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopropylmethyl)-6,6,6-trifluoro-3-[[(3S)-9-fluoro-5-(4-methylphenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamoyl]hexanoic acid is sourced from PubChem (CID 90083436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).