(E)-3-[4-[[(3S)-3-[[3-cyclopentyl-2-(5-methoxy-2-pyridinyl)-1-methylindole-6-carbonyl]amino]-1-methylpyrrolidine-3-carbonyl]amino]phenyl]prop-2-enoic acid

C36H39N5O5 — CID 71461111

IUPAC(E)-3-[4-[[(3S)-3-[[3-cyclopentyl-2-(5-methoxy-2-pyridinyl)-1-methylindole-6-carbonyl]amino]-1-methylpyrrolidine-3-carbonyl]amino]phenyl]prop-2-enoic acid
SMILESCOc1ccc(-c2c(C3CCCC3)c3ccc(C(=O)N[C@@]4(C(=O)Nc5ccc(/C=C/C(=O)O)cc5)CCN(C)C4)cc3n2C)nc1
InChIInChI=1S/C36H39N5O5/c1-40-19-18-36(22-40,35(45)38-26-12-8-23(9-13-26)10-17-31(42)43)39-34(44)25-11-15-28-30(20-25)41(2)33(32(28)24-6-4-5-7-24)29-16-14-27(46-3)21-37-29/h8-17,20-21,24H,4-7,18-19,22H2,1-3H3,(H,38,45)(H,39,44)(H,42,43)/b17-10+/t36-/m0/s1
InChIKeyREYGWRLDVRDNMC-WILYRIFRSA-N
MW621.74 g/mol
LogP5.45
Rot. Bonds9

About (E)-3-[4-[[(3S)-3-[[3-cyclopentyl-2-(5-methoxy-2-pyridinyl)-1-methylindole-6-carbonyl]amino]-1-methylpyrrolidine-3-carbonyl]amino]phenyl]prop-2-enoic acid

(E)-3-[4-[[(3S)-3-[[3-cyclopentyl-2-(5-methoxy-2-pyridinyl)-1-methylindole-6-carbonyl]amino]-1-methylpyrrolidine-3-carbonyl]amino]phenyl]prop-2-enoic acid (PubChem CID 71461111) has the molecular formula C36H39N5O5 and a molecular weight of 621.74 g/mol. Its IUPAC name is (E)-3-[4-[[(3S)-3-[[3-cyclopentyl-2-(5-methoxy-2-pyridinyl)-1-methylindole-6-carbonyl]amino]-1-methylpyrrolidine-3-carbonyl]amino]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[[(3S)-3-[[3-cyclopentyl-2-(5-methoxy-2-pyridinyl)-1-methylindole-6-carbonyl]amino]-1-methylpyrrolidine-3-carbonyl]amino]phenyl]prop-2-enoic acid
PubChem CID71461111
Molecular FormulaC36H39N5O5
Molecular Weight621.74 g/mol
Exact Mass621.30
IUPAC Name(E)-3-[4-[[(3S)-3-[[3-cyclopentyl-2-(5-methoxy-2-pyridinyl)-1-methylindole-6-carbonyl]amino]-1-methylpyrrolidine-3-carbonyl]amino]phenyl]prop-2-enoic acid
SMILESCOc1ccc(-c2c(C3CCCC3)c3ccc(C(=O)N[C@@]4(C(=O)Nc5ccc(/C=C/C(=O)O)cc5)CCN(C)C4)cc3n2C)nc1
InChIInChI=1S/C36H39N5O5/c1-40-19-18-36(22-40,35(45)38-26-12-8-23(9-13-26)10-17-31(42)43)39-34(44)25-11-15-28-30(20-25)41(2)33(32(28)24-6-4-5-7-24)29-16-14-27(46-3)21-37-29/h8-17,20-21,24H,4-7,18-19,22H2,1-3H3,(H,38,45)(H,39,44)(H,42,43)/b17-10+/t36-/m0/s1
InChIKeyREYGWRLDVRDNMC-WILYRIFRSA-N
XLogP5.45
TPSA125.79 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.74
LogP ≤ 55.45
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'}

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Related Compounds

(E)-3-[4-[[1-[[3-cyclopentyl-2-(6-methoxy-2-pyridinyl)-1-methylindole-6-carbonyl]amino]cyclopentanecarbonyl]amino]phenyl]prop-2-enoic acid
CID 71462829
(E)-3-[4-[[1-[[3-cyclohexyl-2-(furan-3-yl)-1-methylindole-6-carbonyl]amino]cyclobutanecarbonyl]amino]phenyl]prop-2-enoic acid
CID 71589582
(E)-3-[4-[[1-[(3-cyclopentyl-1-methyl-2-thiophen-3-ylindole-6-carbonyl)amino]cyclopentanecarbonyl]amino]phenyl]prop-2-enoic acid
CID 71453942
3-[4-[[1-[(2-carbamoyl-3-cyclopentyl-1-methylindole-6-carbonyl)amino]cyclopentanecarbonyl]amino]phenyl]prop-2-enoic acid
CID 66969179
(E)-3-[4-[[1-[(3-cyclopentyl-1-methyl-2-quinolin-6-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]phenyl]prop-2-enoic acid
CID 71462831
(E)-3-[4-[[1-[(3-cyclopentyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]-2-(2-methoxyethoxy)phenyl]prop-2-enoic acid
CID 118720677
ethyl 3-[4-[[1-[(19-cyclohexyl-5-methoxy-9-methyl-9,12-diazatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carbonyl)amino]cyclopentanecarbonyl]amino]phenyl]prop-2-enoate
CID 91447376
(E)-3-[4-[[1-[[3-cyclopentyl-1-(2-oxo-2-pyrrolidin-1-ylethyl)-2-pyridin-2-ylindole-6-carbonyl]amino]cyclobutanecarbonyl]amino]phenyl]prop-2-enoic acid
CID 10462019
(E)-3-[5-[[1-[[3-cyclopentyl-2-(5-fluoro-2-pyridinyl)-1-methylindole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-3-ethoxypyrazin-2-yl]prop-2-enoic acid
CID 118731179
5-[[2-[[3-cyclopentyl-2-(5-methoxy-2-pyridinyl)-1-methylindole-6-carbonyl]amino]-2-methylpropanoyl]amino]-1-methylindole-2-carboxylic acid
CID 71455669
(E)-3-[4-[[1-[(18-cyclohexyl-6,11-diazatetracyclo[9.7.0.02,7.012,17]octadeca-1(18),2(7),3,5,12(17),13,15-heptaene-14-carbonyl)amino]cyclopentanecarbonyl]amino]phenyl]prop-2-enoic acid
CID 11599766
(E)-3-[4-[2-[1-[(13-cyclohexyl-3-methoxy-5-methyl-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carbonyl)amino]cyclobutyl]-2-oxoethyl]phenyl]prop-2-enoic acid
CID 123413597

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[[(3S)-3-[[3-cyclopentyl-2-(5-methoxy-2-pyridinyl)-1-methylindole-6-carbonyl]amino]-1-methylpyrrolidine-3-carbonyl]amino]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[[(3S)-3-[[3-cyclopentyl-2-(5-methoxy-2-pyridinyl)-1-methylindole-6-carbonyl]amino]-1-methylpyrrolidine-3-carbonyl]amino]phenyl]prop-2-enoic acid (CID 71461111) is (E)-3-[4-[[(3S)-3-[[3-cyclopentyl-2-(5-methoxy-2-pyridinyl)-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-[[3-cyclopentyl-2-(5-methoxy-2-pyridinyl)-1-methylindole-6-carbonyl]amino]-1-methylpyrrolidine-3-carbonyl]amino]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[[(3S)-3-[[3-cyclopentyl-2-(5-methoxy-2-pyridinyl)-1-methylindole-6-carbonyl]amino]-1-methylpyrrolidine-3-carbonyl]amino]phenyl]prop-2-enoic acid is COc1ccc(-c2c(C3CCCC3)c3ccc(C(=O)N[C@@]4(C(=O)Nc5ccc(/C=C/C(=O)O)cc5)CCN(C)C4)cc3n2C)nc1.
What is the InChIKey of (E)-3-[4-[[(3S)-3-[[3-cyclopentyl-2-(5-methoxy-2-pyridinyl)-1-methylindole-6-carbonyl]amino]-1-methylpyrrolidine-3-carbonyl]amino]phenyl]prop-2-enoic acid?
The InChIKey is REYGWRLDVRDNMC-WILYRIFRSA-N. The full InChI is InChI=1S/C36H39N5O5/c1-40-19-18-36(22-40,35(45)38-26-12-8-23(9-13-26)10-17-31(42)43)39-34(44)25-11-15-28-30(20-25)41(2)33(32(28)24-6-4-5-7-24)29-16-14-27(46-3)21-37-29/h8-17,20-21,24H,4-7,18-19,22H2,1-3H3,(H,38,45)(H,39,44)(H,42,43)/b17-10+/t36-/m0/s1.
What are the key properties of (E)-3-[4-[[(3S)-3-[[3-cyclopentyl-2-(5-methoxy-2-pyridinyl)-1-methylindole-6-carbonyl]amino]-1-methylpyrrolidine-3-carbonyl]amino]phenyl]prop-2-enoic acid?
(E)-3-[4-[[(3S)-3-[[3-cyclopentyl-2-(5-methoxy-2-pyridinyl)-1-methylindole-6-carbonyl]amino]-1-methylpyrrolidine-3-carbonyl]amino]phenyl]prop-2-enoic acid has a molecular weight of 621.74 g/mol, XLogP of 5.45, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[[(3S)-3-[[3-cyclopentyl-2-(5-methoxy-2-pyridinyl)-1-methylindole-6-carbonyl]amino]-1-methylpyrrolidine-3-carbonyl]amino]phenyl]prop-2-enoic acid is sourced from PubChem (CID 71461111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).