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

C31H30F4N4O7 — CID 91087630

IUPAC(4S)-4-[4-[1-[(6-fluoro-3-hydroxy-2H-isoindol-5-yl)amino]-2-[methyl-[[5-nitro-2-(trifluoromethoxy)phenyl]methyl]amino]-2-oxoethyl]-2-methylphenyl]pentanoic acid
SMILESCc1cc(C(Nc2cc3c(O)[nH]cc3cc2F)C(=O)N(C)Cc2cc([N+](=O)[O-])ccc2OC(F)(F)F)ccc1[C@@H](C)CCC(=O)O
InChIInChI=1S/C31H30F4N4O7/c1-16(4-9-27(40)41)22-7-5-18(10-17(22)2)28(37-25-13-23-19(12-24(25)32)14-36-29(23)42)30(43)38(3)15-20-11-21(39(44)45)6-8-26(20)46-31(33,34)35/h5-8,10-14,16,28,36-37,42H,4,9,15H2,1-3H3,(H,40,41)/t16-,28?/m0/s1
InChIKeyCGCVECKKHJVKPR-WCZHWJSASA-N
MW646.59 g/mol
LogP6.91
Rot. Bonds12

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

(4S)-4-[4-[1-[(6-fluoro-3-hydroxy-2H-isoindol-5-yl)amino]-2-[methyl-[[5-nitro-2-(trifluoromethoxy)phenyl]methyl]amino]-2-oxoethyl]-2-methylphenyl]pentanoic acid (PubChem CID 91087630) has the molecular formula C31H30F4N4O7 and a molecular weight of 646.59 g/mol. Its IUPAC name is (4S)-4-[4-[1-[(6-fluoro-3-hydroxy-2H-isoindol-5-yl)amino]-2-[methyl-[[5-nitro-2-(trifluoromethoxy)phenyl]methyl]amino]-2-oxoethyl]-2-methylphenyl]pentanoic acid.

Molecular Properties

Compound Name(4S)-4-[4-[1-[(6-fluoro-3-hydroxy-2H-isoindol-5-yl)amino]-2-[methyl-[[5-nitro-2-(trifluoromethoxy)phenyl]methyl]amino]-2-oxoethyl]-2-methylphenyl]pentanoic acid
PubChem CID91087630
Molecular FormulaC31H30F4N4O7
Molecular Weight646.59 g/mol
Exact Mass646.21
IUPAC Name(4S)-4-[4-[1-[(6-fluoro-3-hydroxy-2H-isoindol-5-yl)amino]-2-[methyl-[[5-nitro-2-(trifluoromethoxy)phenyl]methyl]amino]-2-oxoethyl]-2-methylphenyl]pentanoic acid
SMILESCc1cc(C(Nc2cc3c(O)[nH]cc3cc2F)C(=O)N(C)Cc2cc([N+](=O)[O-])ccc2OC(F)(F)F)ccc1[C@@H](C)CCC(=O)O
InChIInChI=1S/C31H30F4N4O7/c1-16(4-9-27(40)41)22-7-5-18(10-17(22)2)28(37-25-13-23-19(12-24(25)32)14-36-29(23)42)30(43)38(3)15-20-11-21(39(44)45)6-8-26(20)46-31(33,34)35/h5-8,10-14,16,28,36-37,42H,4,9,15H2,1-3H3,(H,40,41)/t16-,28?/m0/s1
InChIKeyCGCVECKKHJVKPR-WCZHWJSASA-N
XLogP6.91
TPSA158.03 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.59
LogP ≤ 56.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-[4-[1-[(6-fluoro-3-hydroxy-2H-isoindol-5-yl)amino]-2-[methyl-[[5-nitro-2-(trifluoromethoxy)phenyl]methyl]amino]-2-oxoethyl]-2-methylphenyl]pentanoic acid?
The IUPAC name of (4S)-4-[4-[1-[(6-fluoro-3-hydroxy-2H-isoindol-5-yl)amino]-2-[methyl-[[5-nitro-2-(trifluoromethoxy)phenyl]methyl]amino]-2-oxoethyl]-2-methylphenyl]pentanoic acid (CID 91087630) is (4S)-4-[4-[1-[(6-fluoro-3-hydroxy-2H-isoindol-5-yl)amino]-2-[methyl-[[5-nitro-2-(trifluoromethoxy)phenyl]methyl]amino]-2-oxoethyl]-2-methylphenyl]pentanoic acid.
What is the SMILES notation for (4S)-4-[4-[1-[(6-fluoro-3-hydroxy-2H-isoindol-5-yl)amino]-2-[methyl-[[5-nitro-2-(trifluoromethoxy)phenyl]methyl]amino]-2-oxoethyl]-2-methylphenyl]pentanoic acid?
The canonical SMILES for (4S)-4-[4-[1-[(6-fluoro-3-hydroxy-2H-isoindol-5-yl)amino]-2-[methyl-[[5-nitro-2-(trifluoromethoxy)phenyl]methyl]amino]-2-oxoethyl]-2-methylphenyl]pentanoic acid is Cc1cc(C(Nc2cc3c(O)[nH]cc3cc2F)C(=O)N(C)Cc2cc([N+](=O)[O-])ccc2OC(F)(F)F)ccc1[C@@H](C)CCC(=O)O.
What is the InChIKey of (4S)-4-[4-[1-[(6-fluoro-3-hydroxy-2H-isoindol-5-yl)amino]-2-[methyl-[[5-nitro-2-(trifluoromethoxy)phenyl]methyl]amino]-2-oxoethyl]-2-methylphenyl]pentanoic acid?
The InChIKey is CGCVECKKHJVKPR-WCZHWJSASA-N. The full InChI is InChI=1S/C31H30F4N4O7/c1-16(4-9-27(40)41)22-7-5-18(10-17(22)2)28(37-25-13-23-19(12-24(25)32)14-36-29(23)42)30(43)38(3)15-20-11-21(39(44)45)6-8-26(20)46-31(33,34)35/h5-8,10-14,16,28,36-37,42H,4,9,15H2,1-3H3,(H,40,41)/t16-,28?/m0/s1.
What are the key properties of (4S)-4-[4-[1-[(6-fluoro-3-hydroxy-2H-isoindol-5-yl)amino]-2-[methyl-[[5-nitro-2-(trifluoromethoxy)phenyl]methyl]amino]-2-oxoethyl]-2-methylphenyl]pentanoic acid?
(4S)-4-[4-[1-[(6-fluoro-3-hydroxy-2H-isoindol-5-yl)amino]-2-[methyl-[[5-nitro-2-(trifluoromethoxy)phenyl]methyl]amino]-2-oxoethyl]-2-methylphenyl]pentanoic acid has a molecular weight of 646.59 g/mol, XLogP of 6.91, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[4-[1-[(6-fluoro-3-hydroxy-2H-isoindol-5-yl)amino]-2-[methyl-[[5-nitro-2-(trifluoromethoxy)phenyl]methyl]amino]-2-oxoethyl]-2-methylphenyl]pentanoic acid is sourced from PubChem (CID 91087630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).