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

C34H37N5O5 — CID 71450304

IUPAC(E)-3-[4-[[4-[[3-cyclopentyl-1-methyl-2-(1,3-oxazol-4-yl)indole-6-carbonyl]amino]-1-methylpiperidine-4-carbonyl]amino]phenyl]prop-2-enoic acid
SMILESCN1CCC(NC(=O)c2ccc3c(C4CCCC4)c(-c4cocn4)n(C)c3c2)(C(=O)Nc2ccc(/C=C/C(=O)O)cc2)CC1
InChIInChI=1S/C34H37N5O5/c1-38-17-15-34(16-18-38,33(43)36-25-11-7-22(8-12-25)9-14-29(40)41)37-32(42)24-10-13-26-28(19-24)39(2)31(27-20-44-21-35-27)30(26)23-5-3-4-6-23/h7-14,19-21,23H,3-6,15-18H2,1-2H3,(H,36,43)(H,37,42)(H,40,41)/b14-9+
InChIKeyDQWMVXDLEXWYRO-NTEUORMPSA-N
MW595.70 g/mol
LogP5.42
Rot. Bonds8

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

(E)-3-[4-[[4-[[3-cyclopentyl-1-methyl-2-(1,3-oxazol-4-yl)indole-6-carbonyl]amino]-1-methylpiperidine-4-carbonyl]amino]phenyl]prop-2-enoic acid (PubChem CID 71450304) has the molecular formula C34H37N5O5 and a molecular weight of 595.70 g/mol. Its IUPAC name is (E)-3-[4-[[4-[[3-cyclopentyl-1-methyl-2-(1,3-oxazol-4-yl)indole-6-carbonyl]amino]-1-methylpiperidine-4-carbonyl]amino]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[[4-[[3-cyclopentyl-1-methyl-2-(1,3-oxazol-4-yl)indole-6-carbonyl]amino]-1-methylpiperidine-4-carbonyl]amino]phenyl]prop-2-enoic acid
PubChem CID71450304
Molecular FormulaC34H37N5O5
Molecular Weight595.70 g/mol
Exact Mass595.28
IUPAC Name(E)-3-[4-[[4-[[3-cyclopentyl-1-methyl-2-(1,3-oxazol-4-yl)indole-6-carbonyl]amino]-1-methylpiperidine-4-carbonyl]amino]phenyl]prop-2-enoic acid
SMILESCN1CCC(NC(=O)c2ccc3c(C4CCCC4)c(-c4cocn4)n(C)c3c2)(C(=O)Nc2ccc(/C=C/C(=O)O)cc2)CC1
InChIInChI=1S/C34H37N5O5/c1-38-17-15-34(16-18-38,33(43)36-25-11-7-22(8-12-25)9-14-29(40)41)37-32(42)24-10-13-26-28(19-24)39(2)31(27-20-44-21-35-27)30(26)23-5-3-4-6-23/h7-14,19-21,23H,3-6,15-18H2,1-2H3,(H,36,43)(H,37,42)(H,40,41)/b14-9+
InChIKeyDQWMVXDLEXWYRO-NTEUORMPSA-N
XLogP5.42
TPSA129.70 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.70
LogP ≤ 55.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[[4-[[3-cyclopentyl-1-methyl-2-(1,3-oxazol-4-yl)indole-6-carbonyl]amino]-1-methylpiperidine-4-carbonyl]amino]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[[4-[[3-cyclopentyl-1-methyl-2-(1,3-oxazol-4-yl)indole-6-carbonyl]amino]-1-methylpiperidine-4-carbonyl]amino]phenyl]prop-2-enoic acid (CID 71450304) is (E)-3-[4-[[4-[[3-cyclopentyl-1-methyl-2-(1,3-oxazol-4-yl)indole-6-carbonyl]amino]-1-methylpiperidine-4-carbonyl]amino]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[[4-[[3-cyclopentyl-1-methyl-2-(1,3-oxazol-4-yl)indole-6-carbonyl]amino]-1-methylpiperidine-4-carbonyl]amino]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[[4-[[3-cyclopentyl-1-methyl-2-(1,3-oxazol-4-yl)indole-6-carbonyl]amino]-1-methylpiperidine-4-carbonyl]amino]phenyl]prop-2-enoic acid is CN1CCC(NC(=O)c2ccc3c(C4CCCC4)c(-c4cocn4)n(C)c3c2)(C(=O)Nc2ccc(/C=C/C(=O)O)cc2)CC1.
What is the InChIKey of (E)-3-[4-[[4-[[3-cyclopentyl-1-methyl-2-(1,3-oxazol-4-yl)indole-6-carbonyl]amino]-1-methylpiperidine-4-carbonyl]amino]phenyl]prop-2-enoic acid?
The InChIKey is DQWMVXDLEXWYRO-NTEUORMPSA-N. The full InChI is InChI=1S/C34H37N5O5/c1-38-17-15-34(16-18-38,33(43)36-25-11-7-22(8-12-25)9-14-29(40)41)37-32(42)24-10-13-26-28(19-24)39(2)31(27-20-44-21-35-27)30(26)23-5-3-4-6-23/h7-14,19-21,23H,3-6,15-18H2,1-2H3,(H,36,43)(H,37,42)(H,40,41)/b14-9+.
What are the key properties of (E)-3-[4-[[4-[[3-cyclopentyl-1-methyl-2-(1,3-oxazol-4-yl)indole-6-carbonyl]amino]-1-methylpiperidine-4-carbonyl]amino]phenyl]prop-2-enoic acid?
(E)-3-[4-[[4-[[3-cyclopentyl-1-methyl-2-(1,3-oxazol-4-yl)indole-6-carbonyl]amino]-1-methylpiperidine-4-carbonyl]amino]phenyl]prop-2-enoic acid has a molecular weight of 595.70 g/mol, XLogP of 5.42, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[[4-[[3-cyclopentyl-1-methyl-2-(1,3-oxazol-4-yl)indole-6-carbonyl]amino]-1-methylpiperidine-4-carbonyl]amino]phenyl]prop-2-enoic acid is sourced from PubChem (CID 71450304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).