3-[[(3S)-5-(4-chlorophenyl)-9-cyclopropyl-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamoyl]-2-(cyclopropylmethyl)-6,6,6-trifluorohexanoic acid

C29H29ClF3N3O4 — CID 90083369

IUPAC3-[[(3S)-5-(4-chlorophenyl)-9-cyclopropyl-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamoyl]-2-(cyclopropylmethyl)-6,6,6-trifluorohexanoic acid
SMILESO=C(O)C(CC1CC1)C(CCC(F)(F)F)C(=O)N[C@H]1N=C(c2ccc(Cl)cc2)c2cccc(C3CC3)c2NC1=O
InChIInChI=1S/C29H29ClF3N3O4/c30-18-10-8-17(9-11-18)23-21-3-1-2-19(16-6-7-16)24(21)35-27(38)25(34-23)36-26(37)20(12-13-29(31,32)33)22(28(39)40)14-15-4-5-15/h1-3,8-11,15-16,20,22,25H,4-7,12-14H2,(H,35,38)(H,36,37)(H,39,40)/t20?,22?,25-/m1/s1
InChIKeyWELYTRJGNKBANT-XBEWDXHHSA-N
MW576.02 g/mol
LogP5.91
Rot. Bonds10

About 3-[[(3S)-5-(4-chlorophenyl)-9-cyclopropyl-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamoyl]-2-(cyclopropylmethyl)-6,6,6-trifluorohexanoic acid

3-[[(3S)-5-(4-chlorophenyl)-9-cyclopropyl-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamoyl]-2-(cyclopropylmethyl)-6,6,6-trifluorohexanoic acid (PubChem CID 90083369) has the molecular formula C29H29ClF3N3O4 and a molecular weight of 576.02 g/mol. Its IUPAC name is 3-[[(3S)-5-(4-chlorophenyl)-9-cyclopropyl-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamoyl]-2-(cyclopropylmethyl)-6,6,6-trifluorohexanoic acid.

Molecular Properties

Compound Name3-[[(3S)-5-(4-chlorophenyl)-9-cyclopropyl-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamoyl]-2-(cyclopropylmethyl)-6,6,6-trifluorohexanoic acid
PubChem CID90083369
Molecular FormulaC29H29ClF3N3O4
Molecular Weight576.02 g/mol
Exact Mass575.18
IUPAC Name3-[[(3S)-5-(4-chlorophenyl)-9-cyclopropyl-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamoyl]-2-(cyclopropylmethyl)-6,6,6-trifluorohexanoic acid
SMILESO=C(O)C(CC1CC1)C(CCC(F)(F)F)C(=O)N[C@H]1N=C(c2ccc(Cl)cc2)c2cccc(C3CC3)c2NC1=O
InChIInChI=1S/C29H29ClF3N3O4/c30-18-10-8-17(9-11-18)23-21-3-1-2-19(16-6-7-16)24(21)35-27(38)25(34-23)36-26(37)20(12-13-29(31,32)33)22(28(39)40)14-15-4-5-15/h1-3,8-11,15-16,20,22,25H,4-7,12-14H2,(H,35,38)(H,36,37)(H,39,40)/t20?,22?,25-/m1/s1
InChIKeyWELYTRJGNKBANT-XBEWDXHHSA-N
XLogP5.91
TPSA107.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.02
LogP ≤ 55.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 3-[[(3S)-5-(4-chlorophenyl)-9-cyclopropyl-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamoyl]-2-(cyclopropylmethyl)-6,6,6-trifluorohexanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[(3S)-5-(4-chlorophenyl)-9-cyclopropyl-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamoyl]-2-(cyclopropylmethyl)-6,6,6-trifluorohexanoic acid?
The IUPAC name of 3-[[(3S)-5-(4-chlorophenyl)-9-cyclopropyl-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamoyl]-2-(cyclopropylmethyl)-6,6,6-trifluorohexanoic acid (CID 90083369) is 3-[[(3S)-5-(4-chlorophenyl)-9-cyclopropyl-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamoyl]-2-(cyclopropylmethyl)-6,6,6-trifluorohexanoic acid.
What is the SMILES notation for 3-[[(3S)-5-(4-chlorophenyl)-9-cyclopropyl-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamoyl]-2-(cyclopropylmethyl)-6,6,6-trifluorohexanoic acid?
The canonical SMILES for 3-[[(3S)-5-(4-chlorophenyl)-9-cyclopropyl-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamoyl]-2-(cyclopropylmethyl)-6,6,6-trifluorohexanoic acid is O=C(O)C(CC1CC1)C(CCC(F)(F)F)C(=O)N[C@H]1N=C(c2ccc(Cl)cc2)c2cccc(C3CC3)c2NC1=O.
What is the InChIKey of 3-[[(3S)-5-(4-chlorophenyl)-9-cyclopropyl-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamoyl]-2-(cyclopropylmethyl)-6,6,6-trifluorohexanoic acid?
The InChIKey is WELYTRJGNKBANT-XBEWDXHHSA-N. The full InChI is InChI=1S/C29H29ClF3N3O4/c30-18-10-8-17(9-11-18)23-21-3-1-2-19(16-6-7-16)24(21)35-27(38)25(34-23)36-26(37)20(12-13-29(31,32)33)22(28(39)40)14-15-4-5-15/h1-3,8-11,15-16,20,22,25H,4-7,12-14H2,(H,35,38)(H,36,37)(H,39,40)/t20?,22?,25-/m1/s1.
What are the key properties of 3-[[(3S)-5-(4-chlorophenyl)-9-cyclopropyl-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamoyl]-2-(cyclopropylmethyl)-6,6,6-trifluorohexanoic acid?
3-[[(3S)-5-(4-chlorophenyl)-9-cyclopropyl-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamoyl]-2-(cyclopropylmethyl)-6,6,6-trifluorohexanoic acid has a molecular weight of 576.02 g/mol, XLogP of 5.91, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3S)-5-(4-chlorophenyl)-9-cyclopropyl-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamoyl]-2-(cyclopropylmethyl)-6,6,6-trifluorohexanoic acid is sourced from PubChem (CID 90083369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).