(E)-3-[4-[[(3R)-3-[(3-cyclohexyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]-1-methylpyrrolidine-3-carbonyl]amino]phenyl]prop-2-enoic acid

C36H39N5O4 — CID 54582726

IUPAC(E)-3-[4-[[(3R)-3-[(3-cyclohexyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]-1-methylpyrrolidine-3-carbonyl]amino]phenyl]prop-2-enoic acid
SMILESCN1CC[C@](NC(=O)c2ccc3c(C4CCCCC4)c(-c4ccccn4)n(C)c3c2)(C(=O)Nc2ccc(/C=C/C(=O)O)cc2)C1
InChIInChI=1S/C36H39N5O4/c1-40-21-19-36(23-40,35(45)38-27-15-11-24(12-16-27)13-18-31(42)43)39-34(44)26-14-17-28-30(22-26)41(2)33(29-10-6-7-20-37-29)32(28)25-8-4-3-5-9-25/h6-7,10-18,20,22,25H,3-5,8-9,19,21,23H2,1-2H3,(H,38,45)(H,39,44)(H,42,43)/b18-13+/t36-/m1/s1
InChIKeyCTDKNICFSSBXEM-KSSBTCCXSA-N
MW605.74 g/mol
LogP5.83
Rot. Bonds8

About (E)-3-[4-[[(3R)-3-[(3-cyclohexyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]-1-methylpyrrolidine-3-carbonyl]amino]phenyl]prop-2-enoic acid

(E)-3-[4-[[(3R)-3-[(3-cyclohexyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]-1-methylpyrrolidine-3-carbonyl]amino]phenyl]prop-2-enoic acid (PubChem CID 54582726) has the molecular formula C36H39N5O4 and a molecular weight of 605.74 g/mol. Its IUPAC name is (E)-3-[4-[[(3R)-3-[(3-cyclohexyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]-1-methylpyrrolidine-3-carbonyl]amino]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[[(3R)-3-[(3-cyclohexyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]-1-methylpyrrolidine-3-carbonyl]amino]phenyl]prop-2-enoic acid
PubChem CID54582726
Molecular FormulaC36H39N5O4
Molecular Weight605.74 g/mol
Exact Mass605.30
IUPAC Name(E)-3-[4-[[(3R)-3-[(3-cyclohexyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]-1-methylpyrrolidine-3-carbonyl]amino]phenyl]prop-2-enoic acid
SMILESCN1CC[C@](NC(=O)c2ccc3c(C4CCCCC4)c(-c4ccccn4)n(C)c3c2)(C(=O)Nc2ccc(/C=C/C(=O)O)cc2)C1
InChIInChI=1S/C36H39N5O4/c1-40-21-19-36(23-40,35(45)38-27-15-11-24(12-16-27)13-18-31(42)43)39-34(44)26-14-17-28-30(22-26)41(2)33(29-10-6-7-20-37-29)32(28)25-8-4-3-5-9-25/h6-7,10-18,20,22,25H,3-5,8-9,19,21,23H2,1-2H3,(H,38,45)(H,39,44)(H,42,43)/b18-13+/t36-/m1/s1
InChIKeyCTDKNICFSSBXEM-KSSBTCCXSA-N
XLogP5.83
TPSA116.56 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.74
LogP ≤ 55.83
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'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[[(3R)-3-[(3-cyclohexyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]-1-methylpyrrolidine-3-carbonyl]amino]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[[(3R)-3-[(3-cyclohexyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]-1-methylpyrrolidine-3-carbonyl]amino]phenyl]prop-2-enoic acid (CID 54582726) is (E)-3-[4-[[(3R)-3-[(3-cyclohexyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]-1-methylpyrrolidine-3-carbonyl]amino]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[[(3R)-3-[(3-cyclohexyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]-1-methylpyrrolidine-3-carbonyl]amino]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[[(3R)-3-[(3-cyclohexyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]-1-methylpyrrolidine-3-carbonyl]amino]phenyl]prop-2-enoic acid is CN1CC[C@](NC(=O)c2ccc3c(C4CCCCC4)c(-c4ccccn4)n(C)c3c2)(C(=O)Nc2ccc(/C=C/C(=O)O)cc2)C1.
What is the InChIKey of (E)-3-[4-[[(3R)-3-[(3-cyclohexyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]-1-methylpyrrolidine-3-carbonyl]amino]phenyl]prop-2-enoic acid?
The InChIKey is CTDKNICFSSBXEM-KSSBTCCXSA-N. The full InChI is InChI=1S/C36H39N5O4/c1-40-21-19-36(23-40,35(45)38-27-15-11-24(12-16-27)13-18-31(42)43)39-34(44)26-14-17-28-30(22-26)41(2)33(29-10-6-7-20-37-29)32(28)25-8-4-3-5-9-25/h6-7,10-18,20,22,25H,3-5,8-9,19,21,23H2,1-2H3,(H,38,45)(H,39,44)(H,42,43)/b18-13+/t36-/m1/s1.
What are the key properties of (E)-3-[4-[[(3R)-3-[(3-cyclohexyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]-1-methylpyrrolidine-3-carbonyl]amino]phenyl]prop-2-enoic acid?
(E)-3-[4-[[(3R)-3-[(3-cyclohexyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]-1-methylpyrrolidine-3-carbonyl]amino]phenyl]prop-2-enoic acid has a molecular weight of 605.74 g/mol, XLogP of 5.83, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[[(3R)-3-[(3-cyclohexyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]-1-methylpyrrolidine-3-carbonyl]amino]phenyl]prop-2-enoic acid is sourced from PubChem (CID 54582726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).