(E)-3-[4-[[2-[[3-cyclopentyl-1-methyl-2-(1,3-oxazol-4-yl)indole-6-carbonyl]amino]-2-methylpropanoyl]amino]phenyl]prop-2-enoic acid

C31H32N4O5 — CID 71450301

IUPAC(E)-3-[4-[[2-[[3-cyclopentyl-1-methyl-2-(1,3-oxazol-4-yl)indole-6-carbonyl]amino]-2-methylpropanoyl]amino]phenyl]prop-2-enoic acid
SMILESCn1c(-c2cocn2)c(C2CCCC2)c2ccc(C(=O)NC(C)(C)C(=O)Nc3ccc(/C=C/C(=O)O)cc3)cc21
InChIInChI=1S/C31H32N4O5/c1-31(2,30(39)33-22-12-8-19(9-13-22)10-15-26(36)37)34-29(38)21-11-14-23-25(16-21)35(3)28(24-17-40-18-32-24)27(23)20-6-4-5-7-20/h8-18,20H,4-7H2,1-3H3,(H,33,39)(H,34,38)(H,36,37)/b15-10+
InChIKeyFTMRAIANUMCKGY-XNTDXEJSSA-N
MW540.62 g/mol
LogP5.74
Rot. Bonds8

About (E)-3-[4-[[2-[[3-cyclopentyl-1-methyl-2-(1,3-oxazol-4-yl)indole-6-carbonyl]amino]-2-methylpropanoyl]amino]phenyl]prop-2-enoic acid

(E)-3-[4-[[2-[[3-cyclopentyl-1-methyl-2-(1,3-oxazol-4-yl)indole-6-carbonyl]amino]-2-methylpropanoyl]amino]phenyl]prop-2-enoic acid (PubChem CID 71450301) has the molecular formula C31H32N4O5 and a molecular weight of 540.62 g/mol. Its IUPAC name is (E)-3-[4-[[2-[[3-cyclopentyl-1-methyl-2-(1,3-oxazol-4-yl)indole-6-carbonyl]amino]-2-methylpropanoyl]amino]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[[2-[[3-cyclopentyl-1-methyl-2-(1,3-oxazol-4-yl)indole-6-carbonyl]amino]-2-methylpropanoyl]amino]phenyl]prop-2-enoic acid
PubChem CID71450301
Molecular FormulaC31H32N4O5
Molecular Weight540.62 g/mol
Exact Mass540.24
IUPAC Name(E)-3-[4-[[2-[[3-cyclopentyl-1-methyl-2-(1,3-oxazol-4-yl)indole-6-carbonyl]amino]-2-methylpropanoyl]amino]phenyl]prop-2-enoic acid
SMILESCn1c(-c2cocn2)c(C2CCCC2)c2ccc(C(=O)NC(C)(C)C(=O)Nc3ccc(/C=C/C(=O)O)cc3)cc21
InChIInChI=1S/C31H32N4O5/c1-31(2,30(39)33-22-12-8-19(9-13-22)10-15-26(36)37)34-29(38)21-11-14-23-25(16-21)35(3)28(24-17-40-18-32-24)27(23)20-6-4-5-7-20/h8-18,20H,4-7H2,1-3H3,(H,33,39)(H,34,38)(H,36,37)/b15-10+
InChIKeyFTMRAIANUMCKGY-XNTDXEJSSA-N
XLogP5.74
TPSA126.46 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.62
LogP ≤ 55.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-3-[4-[[2-[[3-cyclopentyl-1-methyl-2-(1,3-oxazol-4-yl)indole-6-carbonyl]amino]-2-methylpropanoyl]amino]phenyl]prop-2-enoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[[2-[[3-cyclopentyl-1-methyl-2-(1,3-oxazol-4-yl)indole-6-carbonyl]amino]-2-methylpropanoyl]amino]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[[2-[[3-cyclopentyl-1-methyl-2-(1,3-oxazol-4-yl)indole-6-carbonyl]amino]-2-methylpropanoyl]amino]phenyl]prop-2-enoic acid (CID 71450301) is (E)-3-[4-[[2-[[3-cyclopentyl-1-methyl-2-(1,3-oxazol-4-yl)indole-6-carbonyl]amino]-2-methylpropanoyl]amino]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[[2-[[3-cyclopentyl-1-methyl-2-(1,3-oxazol-4-yl)indole-6-carbonyl]amino]-2-methylpropanoyl]amino]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[[2-[[3-cyclopentyl-1-methyl-2-(1,3-oxazol-4-yl)indole-6-carbonyl]amino]-2-methylpropanoyl]amino]phenyl]prop-2-enoic acid is Cn1c(-c2cocn2)c(C2CCCC2)c2ccc(C(=O)NC(C)(C)C(=O)Nc3ccc(/C=C/C(=O)O)cc3)cc21.
What is the InChIKey of (E)-3-[4-[[2-[[3-cyclopentyl-1-methyl-2-(1,3-oxazol-4-yl)indole-6-carbonyl]amino]-2-methylpropanoyl]amino]phenyl]prop-2-enoic acid?
The InChIKey is FTMRAIANUMCKGY-XNTDXEJSSA-N. The full InChI is InChI=1S/C31H32N4O5/c1-31(2,30(39)33-22-12-8-19(9-13-22)10-15-26(36)37)34-29(38)21-11-14-23-25(16-21)35(3)28(24-17-40-18-32-24)27(23)20-6-4-5-7-20/h8-18,20H,4-7H2,1-3H3,(H,33,39)(H,34,38)(H,36,37)/b15-10+.
What are the key properties of (E)-3-[4-[[2-[[3-cyclopentyl-1-methyl-2-(1,3-oxazol-4-yl)indole-6-carbonyl]amino]-2-methylpropanoyl]amino]phenyl]prop-2-enoic acid?
(E)-3-[4-[[2-[[3-cyclopentyl-1-methyl-2-(1,3-oxazol-4-yl)indole-6-carbonyl]amino]-2-methylpropanoyl]amino]phenyl]prop-2-enoic acid has a molecular weight of 540.62 g/mol, XLogP of 5.74, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[[2-[[3-cyclopentyl-1-methyl-2-(1,3-oxazol-4-yl)indole-6-carbonyl]amino]-2-methylpropanoyl]amino]phenyl]prop-2-enoic acid is sourced from PubChem (CID 71450301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).