(E)-3-[4-[[(3S)-3-[[2-(2-acetamido-1,3-thiazol-4-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]-1-methylpyrrolidine-3-carbonyl]amino]phenyl]prop-2-enoic acid

C35H38N6O5S — CID 71450308

IUPAC(E)-3-[4-[[(3S)-3-[[2-(2-acetamido-1,3-thiazol-4-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]-1-methylpyrrolidine-3-carbonyl]amino]phenyl]prop-2-enoic acid
SMILESCC(=O)Nc1nc(-c2c(C3CCCC3)c3ccc(C(=O)N[C@@]4(C(=O)Nc5ccc(/C=C/C(=O)O)cc5)CCN(C)C4)cc3n2C)cs1
InChIInChI=1S/C35H38N6O5S/c1-21(42)36-34-38-27(19-47-34)31-30(23-6-4-5-7-23)26-14-11-24(18-28(26)41(31)3)32(45)39-35(16-17-40(2)20-35)33(46)37-25-12-8-22(9-13-25)10-15-29(43)44/h8-15,18-19,23H,4-7,16-17,20H2,1-3H3,(H,37,46)(H,39,45)(H,43,44)(H,36,38,42)/b15-10+/t35-/m0/s1
InChIKeyDJOSZZAKXLZMRU-LUEPDXIGSA-N
MW654.79 g/mol
LogP5.46
Rot. Bonds9

About (E)-3-[4-[[(3S)-3-[[2-(2-acetamido-1,3-thiazol-4-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]-1-methylpyrrolidine-3-carbonyl]amino]phenyl]prop-2-enoic acid

(E)-3-[4-[[(3S)-3-[[2-(2-acetamido-1,3-thiazol-4-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]-1-methylpyrrolidine-3-carbonyl]amino]phenyl]prop-2-enoic acid (PubChem CID 71450308) has the molecular formula C35H38N6O5S and a molecular weight of 654.79 g/mol. Its IUPAC name is (E)-3-[4-[[(3S)-3-[[2-(2-acetamido-1,3-thiazol-4-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]-1-methylpyrrolidine-3-carbonyl]amino]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[[(3S)-3-[[2-(2-acetamido-1,3-thiazol-4-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]-1-methylpyrrolidine-3-carbonyl]amino]phenyl]prop-2-enoic acid
PubChem CID71450308
Molecular FormulaC35H38N6O5S
Molecular Weight654.79 g/mol
Exact Mass654.26
IUPAC Name(E)-3-[4-[[(3S)-3-[[2-(2-acetamido-1,3-thiazol-4-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]-1-methylpyrrolidine-3-carbonyl]amino]phenyl]prop-2-enoic acid
SMILESCC(=O)Nc1nc(-c2c(C3CCCC3)c3ccc(C(=O)N[C@@]4(C(=O)Nc5ccc(/C=C/C(=O)O)cc5)CCN(C)C4)cc3n2C)cs1
InChIInChI=1S/C35H38N6O5S/c1-21(42)36-34-38-27(19-47-34)31-30(23-6-4-5-7-23)26-14-11-24(18-28(26)41(31)3)32(45)39-35(16-17-40(2)20-35)33(46)37-25-12-8-22(9-13-25)10-15-29(43)44/h8-15,18-19,23H,4-7,16-17,20H2,1-3H3,(H,37,46)(H,39,45)(H,43,44)(H,36,38,42)/b15-10+/t35-/m0/s1
InChIKeyDJOSZZAKXLZMRU-LUEPDXIGSA-N
XLogP5.46
TPSA145.66 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.79
LogP ≤ 55.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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-[[(3S)-3-[[2-(2-acetamido-1,3-thiazol-4-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]-1-methylpyrrolidine-3-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-[[(3S)-3-[[2-(2-acetamido-1,3-thiazol-4-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]-1-methylpyrrolidine-3-carbonyl]amino]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[[(3S)-3-[[2-(2-acetamido-1,3-thiazol-4-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]-1-methylpyrrolidine-3-carbonyl]amino]phenyl]prop-2-enoic acid (CID 71450308) is (E)-3-[4-[[(3S)-3-[[2-(2-acetamido-1,3-thiazol-4-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]-1-methylpyrrolidine-3-carbonyl]amino]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[[(3S)-3-[[2-(2-acetamido-1,3-thiazol-4-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]-1-methylpyrrolidine-3-carbonyl]amino]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[[(3S)-3-[[2-(2-acetamido-1,3-thiazol-4-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]-1-methylpyrrolidine-3-carbonyl]amino]phenyl]prop-2-enoic acid is CC(=O)Nc1nc(-c2c(C3CCCC3)c3ccc(C(=O)N[C@@]4(C(=O)Nc5ccc(/C=C/C(=O)O)cc5)CCN(C)C4)cc3n2C)cs1.
What is the InChIKey of (E)-3-[4-[[(3S)-3-[[2-(2-acetamido-1,3-thiazol-4-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]-1-methylpyrrolidine-3-carbonyl]amino]phenyl]prop-2-enoic acid?
The InChIKey is DJOSZZAKXLZMRU-LUEPDXIGSA-N. The full InChI is InChI=1S/C35H38N6O5S/c1-21(42)36-34-38-27(19-47-34)31-30(23-6-4-5-7-23)26-14-11-24(18-28(26)41(31)3)32(45)39-35(16-17-40(2)20-35)33(46)37-25-12-8-22(9-13-25)10-15-29(43)44/h8-15,18-19,23H,4-7,16-17,20H2,1-3H3,(H,37,46)(H,39,45)(H,43,44)(H,36,38,42)/b15-10+/t35-/m0/s1.
What are the key properties of (E)-3-[4-[[(3S)-3-[[2-(2-acetamido-1,3-thiazol-4-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]-1-methylpyrrolidine-3-carbonyl]amino]phenyl]prop-2-enoic acid?
(E)-3-[4-[[(3S)-3-[[2-(2-acetamido-1,3-thiazol-4-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]-1-methylpyrrolidine-3-carbonyl]amino]phenyl]prop-2-enoic acid has a molecular weight of 654.79 g/mol, XLogP of 5.46, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[[(3S)-3-[[2-(2-acetamido-1,3-thiazol-4-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]-1-methylpyrrolidine-3-carbonyl]amino]phenyl]prop-2-enoic acid is sourced from PubChem (CID 71450308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).