(2S)-2-[(5S)-5-(3-butylphenyl)-2-oxo-1-[(2,4,6-trifluorophenyl)methyl]-3,4-dihydro-1,4-benzodiazepin-5-yl]-2-[(4,6-dimethyl-2-pyridinyl)oxy]acetic acid

C35H34F3N3O4 — CID 10211174

IUPAC(2S)-2-[(5S)-5-(3-butylphenyl)-2-oxo-1-[(2,4,6-trifluorophenyl)methyl]-3,4-dihydro-1,4-benzodiazepin-5-yl]-2-[(4,6-dimethyl-2-pyridinyl)oxy]acetic acid
SMILESCCCCc1cccc([C@]2([C@H](Oc3cc(C)cc(C)n3)C(=O)O)NCC(=O)N(Cc3c(F)cc(F)cc3F)c3ccccc32)c1
InChIInChI=1S/C35H34F3N3O4/c1-4-5-9-23-10-8-11-24(16-23)35(33(34(43)44)45-31-15-21(2)14-22(3)40-31)27-12-6-7-13-30(27)41(32(42)19-39-35)20-26-28(37)17-25(36)18-29(26)38/h6-8,10-18,33,39H,4-5,9,19-20H2,1-3H3,(H,43,44)/t33-,35+/m1/s1
InChIKeyCCZXXQVXPASOAP-OQBISYOISA-N
MW617.67 g/mol
LogP6.37
Rot. Bonds10

About (2S)-2-[(5S)-5-(3-butylphenyl)-2-oxo-1-[(2,4,6-trifluorophenyl)methyl]-3,4-dihydro-1,4-benzodiazepin-5-yl]-2-[(4,6-dimethyl-2-pyridinyl)oxy]acetic acid

(2S)-2-[(5S)-5-(3-butylphenyl)-2-oxo-1-[(2,4,6-trifluorophenyl)methyl]-3,4-dihydro-1,4-benzodiazepin-5-yl]-2-[(4,6-dimethyl-2-pyridinyl)oxy]acetic acid (PubChem CID 10211174) has the molecular formula C35H34F3N3O4 and a molecular weight of 617.67 g/mol. Its IUPAC name is (2S)-2-[(5S)-5-(3-butylphenyl)-2-oxo-1-[(2,4,6-trifluorophenyl)methyl]-3,4-dihydro-1,4-benzodiazepin-5-yl]-2-[(4,6-dimethyl-2-pyridinyl)oxy]acetic acid.

Molecular Properties

Compound Name(2S)-2-[(5S)-5-(3-butylphenyl)-2-oxo-1-[(2,4,6-trifluorophenyl)methyl]-3,4-dihydro-1,4-benzodiazepin-5-yl]-2-[(4,6-dimethyl-2-pyridinyl)oxy]acetic acid
PubChem CID10211174
Molecular FormulaC35H34F3N3O4
Molecular Weight617.67 g/mol
Exact Mass617.25
IUPAC Name(2S)-2-[(5S)-5-(3-butylphenyl)-2-oxo-1-[(2,4,6-trifluorophenyl)methyl]-3,4-dihydro-1,4-benzodiazepin-5-yl]-2-[(4,6-dimethyl-2-pyridinyl)oxy]acetic acid
SMILESCCCCc1cccc([C@]2([C@H](Oc3cc(C)cc(C)n3)C(=O)O)NCC(=O)N(Cc3c(F)cc(F)cc3F)c3ccccc32)c1
InChIInChI=1S/C35H34F3N3O4/c1-4-5-9-23-10-8-11-24(16-23)35(33(34(43)44)45-31-15-21(2)14-22(3)40-31)27-12-6-7-13-30(27)41(32(42)19-39-35)20-26-28(37)17-25(36)18-29(26)38/h6-8,10-18,33,39H,4-5,9,19-20H2,1-3H3,(H,43,44)/t33-,35+/m1/s1
InChIKeyCCZXXQVXPASOAP-OQBISYOISA-N
XLogP6.37
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.67
LogP ≤ 56.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[(5S)-5-(3-butylphenyl)-2-oxo-1-[(2,4,6-trifluorophenyl)methyl]-3,4-dihydro-1,4-benzodiazepin-5-yl]-2-[(4,6-dimethyl-2-pyridinyl)oxy]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(5S)-5-(3-butylphenyl)-2-oxo-1-[(2,4,6-trifluorophenyl)methyl]-3,4-dihydro-1,4-benzodiazepin-5-yl]-2-[(4,6-dimethyl-2-pyridinyl)oxy]acetic acid?
The IUPAC name of (2S)-2-[(5S)-5-(3-butylphenyl)-2-oxo-1-[(2,4,6-trifluorophenyl)methyl]-3,4-dihydro-1,4-benzodiazepin-5-yl]-2-[(4,6-dimethyl-2-pyridinyl)oxy]acetic acid (CID 10211174) is (2S)-2-[(5S)-5-(3-butylphenyl)-2-oxo-1-[(2,4,6-trifluorophenyl)methyl]-3,4-dihydro-1,4-benzodiazepin-5-yl]-2-[(4,6-dimethyl-2-pyridinyl)oxy]acetic acid.
What is the SMILES notation for (2S)-2-[(5S)-5-(3-butylphenyl)-2-oxo-1-[(2,4,6-trifluorophenyl)methyl]-3,4-dihydro-1,4-benzodiazepin-5-yl]-2-[(4,6-dimethyl-2-pyridinyl)oxy]acetic acid?
The canonical SMILES for (2S)-2-[(5S)-5-(3-butylphenyl)-2-oxo-1-[(2,4,6-trifluorophenyl)methyl]-3,4-dihydro-1,4-benzodiazepin-5-yl]-2-[(4,6-dimethyl-2-pyridinyl)oxy]acetic acid is CCCCc1cccc([C@]2([C@H](Oc3cc(C)cc(C)n3)C(=O)O)NCC(=O)N(Cc3c(F)cc(F)cc3F)c3ccccc32)c1.
What is the InChIKey of (2S)-2-[(5S)-5-(3-butylphenyl)-2-oxo-1-[(2,4,6-trifluorophenyl)methyl]-3,4-dihydro-1,4-benzodiazepin-5-yl]-2-[(4,6-dimethyl-2-pyridinyl)oxy]acetic acid?
The InChIKey is CCZXXQVXPASOAP-OQBISYOISA-N. The full InChI is InChI=1S/C35H34F3N3O4/c1-4-5-9-23-10-8-11-24(16-23)35(33(34(43)44)45-31-15-21(2)14-22(3)40-31)27-12-6-7-13-30(27)41(32(42)19-39-35)20-26-28(37)17-25(36)18-29(26)38/h6-8,10-18,33,39H,4-5,9,19-20H2,1-3H3,(H,43,44)/t33-,35+/m1/s1.
What are the key properties of (2S)-2-[(5S)-5-(3-butylphenyl)-2-oxo-1-[(2,4,6-trifluorophenyl)methyl]-3,4-dihydro-1,4-benzodiazepin-5-yl]-2-[(4,6-dimethyl-2-pyridinyl)oxy]acetic acid?
(2S)-2-[(5S)-5-(3-butylphenyl)-2-oxo-1-[(2,4,6-trifluorophenyl)methyl]-3,4-dihydro-1,4-benzodiazepin-5-yl]-2-[(4,6-dimethyl-2-pyridinyl)oxy]acetic acid has a molecular weight of 617.67 g/mol, XLogP of 6.37, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(5S)-5-(3-butylphenyl)-2-oxo-1-[(2,4,6-trifluorophenyl)methyl]-3,4-dihydro-1,4-benzodiazepin-5-yl]-2-[(4,6-dimethyl-2-pyridinyl)oxy]acetic acid is sourced from PubChem (CID 10211174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).