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

C36H39N5O5 — CID 71450302

IUPAC(E)-3-[4-[[(3S)-3-[[3-cyclopentyl-2-(6-methoxy-2-pyridinyl)-1-methylindole-6-carbonyl]amino]-1-methylpyrrolidine-3-carbonyl]amino]phenyl]prop-2-enoic acid
SMILESCOc1cccc(-c2c(C3CCCC3)c3ccc(C(=O)N[C@@]4(C(=O)Nc5ccc(/C=C/C(=O)O)cc5)CCN(C)C4)cc3n2C)n1
InChIInChI=1S/C36H39N5O5/c1-40-20-19-36(22-40,35(45)37-26-15-11-23(12-16-26)13-18-31(42)43)39-34(44)25-14-17-27-29(21-25)41(2)33(32(27)24-7-4-5-8-24)28-9-6-10-30(38-28)46-3/h6,9-18,21,24H,4-5,7-8,19-20,22H2,1-3H3,(H,37,45)(H,39,44)(H,42,43)/b18-13+/t36-/m0/s1
InChIKeyZUUHNGXKYJCJIQ-ZYUWMNDKSA-N
MW621.74 g/mol
LogP5.45
Rot. Bonds9

About (E)-3-[4-[[(3S)-3-[[3-cyclopentyl-2-(6-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-(6-methoxy-2-pyridinyl)-1-methylindole-6-carbonyl]amino]-1-methylpyrrolidine-3-carbonyl]amino]phenyl]prop-2-enoic acid (PubChem CID 71450302) 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-(6-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-(6-methoxy-2-pyridinyl)-1-methylindole-6-carbonyl]amino]-1-methylpyrrolidine-3-carbonyl]amino]phenyl]prop-2-enoic acid
PubChem CID71450302
Molecular FormulaC36H39N5O5
Molecular Weight621.74 g/mol
Exact Mass621.30
IUPAC Name(E)-3-[4-[[(3S)-3-[[3-cyclopentyl-2-(6-methoxy-2-pyridinyl)-1-methylindole-6-carbonyl]amino]-1-methylpyrrolidine-3-carbonyl]amino]phenyl]prop-2-enoic acid
SMILESCOc1cccc(-c2c(C3CCCC3)c3ccc(C(=O)N[C@@]4(C(=O)Nc5ccc(/C=C/C(=O)O)cc5)CCN(C)C4)cc3n2C)n1
InChIInChI=1S/C36H39N5O5/c1-40-20-19-36(22-40,35(45)37-26-15-11-23(12-16-26)13-18-31(42)43)39-34(44)25-14-17-27-29(21-25)41(2)33(32(27)24-7-4-5-8-24)28-9-6-10-30(38-28)46-3/h6,9-18,21,24H,4-5,7-8,19-20,22H2,1-3H3,(H,37,45)(H,39,44)(H,42,43)/b18-13+/t36-/m0/s1
InChIKeyZUUHNGXKYJCJIQ-ZYUWMNDKSA-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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Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[[(3S)-3-[[3-cyclopentyl-2-(6-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-(6-methoxy-2-pyridinyl)-1-methylindole-6-carbonyl]amino]-1-methylpyrrolidine-3-carbonyl]amino]phenyl]prop-2-enoic acid (CID 71450302) is (E)-3-[4-[[(3S)-3-[[3-cyclopentyl-2-(6-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-(6-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-(6-methoxy-2-pyridinyl)-1-methylindole-6-carbonyl]amino]-1-methylpyrrolidine-3-carbonyl]amino]phenyl]prop-2-enoic acid is COc1cccc(-c2c(C3CCCC3)c3ccc(C(=O)N[C@@]4(C(=O)Nc5ccc(/C=C/C(=O)O)cc5)CCN(C)C4)cc3n2C)n1.
What is the InChIKey of (E)-3-[4-[[(3S)-3-[[3-cyclopentyl-2-(6-methoxy-2-pyridinyl)-1-methylindole-6-carbonyl]amino]-1-methylpyrrolidine-3-carbonyl]amino]phenyl]prop-2-enoic acid?
The InChIKey is ZUUHNGXKYJCJIQ-ZYUWMNDKSA-N. The full InChI is InChI=1S/C36H39N5O5/c1-40-20-19-36(22-40,35(45)37-26-15-11-23(12-16-26)13-18-31(42)43)39-34(44)25-14-17-27-29(21-25)41(2)33(32(27)24-7-4-5-8-24)28-9-6-10-30(38-28)46-3/h6,9-18,21,24H,4-5,7-8,19-20,22H2,1-3H3,(H,37,45)(H,39,44)(H,42,43)/b18-13+/t36-/m0/s1.
What are the key properties of (E)-3-[4-[[(3S)-3-[[3-cyclopentyl-2-(6-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-(6-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-(6-methoxy-2-pyridinyl)-1-methylindole-6-carbonyl]amino]-1-methylpyrrolidine-3-carbonyl]amino]phenyl]prop-2-enoic acid is sourced from PubChem (CID 71450302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).