(4S)-4-[4-[2-[[5-amino-2-(trifluoromethoxy)phenyl]methyl-methylamino]-1-[(6-fluoro-3-hydroxy-2H-isoindol-5-yl)amino]-2-oxoethyl]-2-methylphenyl]pentanoic acid

C31H32F4N4O5 — CID 91374052

IUPAC(4S)-4-[4-[2-[[5-amino-2-(trifluoromethoxy)phenyl]methyl-methylamino]-1-[(6-fluoro-3-hydroxy-2H-isoindol-5-yl)amino]-2-oxoethyl]-2-methylphenyl]pentanoic acid
SMILESCc1cc(C(Nc2cc3c(O)[nH]cc3cc2F)C(=O)N(C)Cc2cc(N)ccc2OC(F)(F)F)ccc1[C@@H](C)CCC(=O)O
InChIInChI=1S/C31H32F4N4O5/c1-16(4-9-27(40)41)22-7-5-18(10-17(22)2)28(38-25-13-23-19(12-24(25)32)14-37-29(23)42)30(43)39(3)15-20-11-21(36)6-8-26(20)44-31(33,34)35/h5-8,10-14,16,28,37-38,42H,4,9,15,36H2,1-3H3,(H,40,41)/t16-,28?/m0/s1
InChIKeyIPTUDHIUVMLZHR-WCZHWJSASA-N
MW616.61 g/mol
LogP6.58
Rot. Bonds11

About (4S)-4-[4-[2-[[5-amino-2-(trifluoromethoxy)phenyl]methyl-methylamino]-1-[(6-fluoro-3-hydroxy-2H-isoindol-5-yl)amino]-2-oxoethyl]-2-methylphenyl]pentanoic acid

(4S)-4-[4-[2-[[5-amino-2-(trifluoromethoxy)phenyl]methyl-methylamino]-1-[(6-fluoro-3-hydroxy-2H-isoindol-5-yl)amino]-2-oxoethyl]-2-methylphenyl]pentanoic acid (PubChem CID 91374052) has the molecular formula C31H32F4N4O5 and a molecular weight of 616.61 g/mol. Its IUPAC name is (4S)-4-[4-[2-[[5-amino-2-(trifluoromethoxy)phenyl]methyl-methylamino]-1-[(6-fluoro-3-hydroxy-2H-isoindol-5-yl)amino]-2-oxoethyl]-2-methylphenyl]pentanoic acid.

Molecular Properties

Compound Name(4S)-4-[4-[2-[[5-amino-2-(trifluoromethoxy)phenyl]methyl-methylamino]-1-[(6-fluoro-3-hydroxy-2H-isoindol-5-yl)amino]-2-oxoethyl]-2-methylphenyl]pentanoic acid
PubChem CID91374052
Molecular FormulaC31H32F4N4O5
Molecular Weight616.61 g/mol
Exact Mass616.23
IUPAC Name(4S)-4-[4-[2-[[5-amino-2-(trifluoromethoxy)phenyl]methyl-methylamino]-1-[(6-fluoro-3-hydroxy-2H-isoindol-5-yl)amino]-2-oxoethyl]-2-methylphenyl]pentanoic acid
SMILESCc1cc(C(Nc2cc3c(O)[nH]cc3cc2F)C(=O)N(C)Cc2cc(N)ccc2OC(F)(F)F)ccc1[C@@H](C)CCC(=O)O
InChIInChI=1S/C31H32F4N4O5/c1-16(4-9-27(40)41)22-7-5-18(10-17(22)2)28(38-25-13-23-19(12-24(25)32)14-37-29(23)42)30(43)39(3)15-20-11-21(36)6-8-26(20)44-31(33,34)35/h5-8,10-14,16,28,37-38,42H,4,9,15,36H2,1-3H3,(H,40,41)/t16-,28?/m0/s1
InChIKeyIPTUDHIUVMLZHR-WCZHWJSASA-N
XLogP6.58
TPSA140.91 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.61
LogP ≤ 56.58
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-[4-[2-[[5-amino-2-(trifluoromethoxy)phenyl]methyl-methylamino]-1-[(6-fluoro-3-hydroxy-2H-isoindol-5-yl)amino]-2-oxoethyl]-2-methylphenyl]pentanoic acid?
The IUPAC name of (4S)-4-[4-[2-[[5-amino-2-(trifluoromethoxy)phenyl]methyl-methylamino]-1-[(6-fluoro-3-hydroxy-2H-isoindol-5-yl)amino]-2-oxoethyl]-2-methylphenyl]pentanoic acid (CID 91374052) is (4S)-4-[4-[2-[[5-amino-2-(trifluoromethoxy)phenyl]methyl-methylamino]-1-[(6-fluoro-3-hydroxy-2H-isoindol-5-yl)amino]-2-oxoethyl]-2-methylphenyl]pentanoic acid.
What is the SMILES notation for (4S)-4-[4-[2-[[5-amino-2-(trifluoromethoxy)phenyl]methyl-methylamino]-1-[(6-fluoro-3-hydroxy-2H-isoindol-5-yl)amino]-2-oxoethyl]-2-methylphenyl]pentanoic acid?
The canonical SMILES for (4S)-4-[4-[2-[[5-amino-2-(trifluoromethoxy)phenyl]methyl-methylamino]-1-[(6-fluoro-3-hydroxy-2H-isoindol-5-yl)amino]-2-oxoethyl]-2-methylphenyl]pentanoic acid is Cc1cc(C(Nc2cc3c(O)[nH]cc3cc2F)C(=O)N(C)Cc2cc(N)ccc2OC(F)(F)F)ccc1[C@@H](C)CCC(=O)O.
What is the InChIKey of (4S)-4-[4-[2-[[5-amino-2-(trifluoromethoxy)phenyl]methyl-methylamino]-1-[(6-fluoro-3-hydroxy-2H-isoindol-5-yl)amino]-2-oxoethyl]-2-methylphenyl]pentanoic acid?
The InChIKey is IPTUDHIUVMLZHR-WCZHWJSASA-N. The full InChI is InChI=1S/C31H32F4N4O5/c1-16(4-9-27(40)41)22-7-5-18(10-17(22)2)28(38-25-13-23-19(12-24(25)32)14-37-29(23)42)30(43)39(3)15-20-11-21(36)6-8-26(20)44-31(33,34)35/h5-8,10-14,16,28,37-38,42H,4,9,15,36H2,1-3H3,(H,40,41)/t16-,28?/m0/s1.
What are the key properties of (4S)-4-[4-[2-[[5-amino-2-(trifluoromethoxy)phenyl]methyl-methylamino]-1-[(6-fluoro-3-hydroxy-2H-isoindol-5-yl)amino]-2-oxoethyl]-2-methylphenyl]pentanoic acid?
(4S)-4-[4-[2-[[5-amino-2-(trifluoromethoxy)phenyl]methyl-methylamino]-1-[(6-fluoro-3-hydroxy-2H-isoindol-5-yl)amino]-2-oxoethyl]-2-methylphenyl]pentanoic acid has a molecular weight of 616.61 g/mol, XLogP of 6.58, 11 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[4-[2-[[5-amino-2-(trifluoromethoxy)phenyl]methyl-methylamino]-1-[(6-fluoro-3-hydroxy-2H-isoindol-5-yl)amino]-2-oxoethyl]-2-methylphenyl]pentanoic acid is sourced from PubChem (CID 91374052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).