(E)-3-[4-[[(3S)-3-[(3-cyclopentyl-1-methyl-2-pyrazin-2-ylindole-6-carbonyl)amino]-1-methylpyrrolidine-3-carbonyl]amino]phenyl]prop-2-enoic acid

C34H36N6O4 — CID 71452121

IUPAC(E)-3-[4-[[(3S)-3-[(3-cyclopentyl-1-methyl-2-pyrazin-2-ylindole-6-carbonyl)amino]-1-methylpyrrolidine-3-carbonyl]amino]phenyl]prop-2-enoic acid
SMILESCN1CC[C@@](NC(=O)c2ccc3c(C4CCCC4)c(-c4cnccn4)n(C)c3c2)(C(=O)Nc2ccc(/C=C/C(=O)O)cc2)C1
InChIInChI=1S/C34H36N6O4/c1-39-18-15-34(21-39,33(44)37-25-11-7-22(8-12-25)9-14-29(41)42)38-32(43)24-10-13-26-28(19-24)40(2)31(27-20-35-16-17-36-27)30(26)23-5-3-4-6-23/h7-14,16-17,19-20,23H,3-6,15,18,21H2,1-2H3,(H,37,44)(H,38,43)(H,41,42)/b14-9+/t34-/m0/s1
InChIKeySXZWAAGEGNJXSI-ATVBPIPYSA-N
MW592.70 g/mol
LogP4.83
Rot. Bonds8

About (E)-3-[4-[[(3S)-3-[(3-cyclopentyl-1-methyl-2-pyrazin-2-ylindole-6-carbonyl)amino]-1-methylpyrrolidine-3-carbonyl]amino]phenyl]prop-2-enoic acid

(E)-3-[4-[[(3S)-3-[(3-cyclopentyl-1-methyl-2-pyrazin-2-ylindole-6-carbonyl)amino]-1-methylpyrrolidine-3-carbonyl]amino]phenyl]prop-2-enoic acid (PubChem CID 71452121) has the molecular formula C34H36N6O4 and a molecular weight of 592.70 g/mol. Its IUPAC name is (E)-3-[4-[[(3S)-3-[(3-cyclopentyl-1-methyl-2-pyrazin-2-ylindole-6-carbonyl)amino]-1-methylpyrrolidine-3-carbonyl]amino]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[[(3S)-3-[(3-cyclopentyl-1-methyl-2-pyrazin-2-ylindole-6-carbonyl)amino]-1-methylpyrrolidine-3-carbonyl]amino]phenyl]prop-2-enoic acid
PubChem CID71452121
Molecular FormulaC34H36N6O4
Molecular Weight592.70 g/mol
Exact Mass592.28
IUPAC Name(E)-3-[4-[[(3S)-3-[(3-cyclopentyl-1-methyl-2-pyrazin-2-ylindole-6-carbonyl)amino]-1-methylpyrrolidine-3-carbonyl]amino]phenyl]prop-2-enoic acid
SMILESCN1CC[C@@](NC(=O)c2ccc3c(C4CCCC4)c(-c4cnccn4)n(C)c3c2)(C(=O)Nc2ccc(/C=C/C(=O)O)cc2)C1
InChIInChI=1S/C34H36N6O4/c1-39-18-15-34(21-39,33(44)37-25-11-7-22(8-12-25)9-14-29(41)42)38-32(43)24-10-13-26-28(19-24)40(2)31(27-20-35-16-17-36-27)30(26)23-5-3-4-6-23/h7-14,16-17,19-20,23H,3-6,15,18,21H2,1-2H3,(H,37,44)(H,38,43)(H,41,42)/b14-9+/t34-/m0/s1
InChIKeySXZWAAGEGNJXSI-ATVBPIPYSA-N
XLogP4.83
TPSA129.45 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.70
LogP ≤ 54.83
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-1-methyl-2-pyrazin-2-ylindole-6-carbonyl)amino]-1-methylpyrrolidine-3-carbonyl]amino]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[[(3S)-3-[(3-cyclopentyl-1-methyl-2-pyrazin-2-ylindole-6-carbonyl)amino]-1-methylpyrrolidine-3-carbonyl]amino]phenyl]prop-2-enoic acid (CID 71452121) is (E)-3-[4-[[(3S)-3-[(3-cyclopentyl-1-methyl-2-pyrazin-2-ylindole-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-1-methyl-2-pyrazin-2-ylindole-6-carbonyl)amino]-1-methylpyrrolidine-3-carbonyl]amino]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[[(3S)-3-[(3-cyclopentyl-1-methyl-2-pyrazin-2-ylindole-6-carbonyl)amino]-1-methylpyrrolidine-3-carbonyl]amino]phenyl]prop-2-enoic acid is CN1CC[C@@](NC(=O)c2ccc3c(C4CCCC4)c(-c4cnccn4)n(C)c3c2)(C(=O)Nc2ccc(/C=C/C(=O)O)cc2)C1.
What is the InChIKey of (E)-3-[4-[[(3S)-3-[(3-cyclopentyl-1-methyl-2-pyrazin-2-ylindole-6-carbonyl)amino]-1-methylpyrrolidine-3-carbonyl]amino]phenyl]prop-2-enoic acid?
The InChIKey is SXZWAAGEGNJXSI-ATVBPIPYSA-N. The full InChI is InChI=1S/C34H36N6O4/c1-39-18-15-34(21-39,33(44)37-25-11-7-22(8-12-25)9-14-29(41)42)38-32(43)24-10-13-26-28(19-24)40(2)31(27-20-35-16-17-36-27)30(26)23-5-3-4-6-23/h7-14,16-17,19-20,23H,3-6,15,18,21H2,1-2H3,(H,37,44)(H,38,43)(H,41,42)/b14-9+/t34-/m0/s1.
What are the key properties of (E)-3-[4-[[(3S)-3-[(3-cyclopentyl-1-methyl-2-pyrazin-2-ylindole-6-carbonyl)amino]-1-methylpyrrolidine-3-carbonyl]amino]phenyl]prop-2-enoic acid?
(E)-3-[4-[[(3S)-3-[(3-cyclopentyl-1-methyl-2-pyrazin-2-ylindole-6-carbonyl)amino]-1-methylpyrrolidine-3-carbonyl]amino]phenyl]prop-2-enoic acid has a molecular weight of 592.70 g/mol, XLogP of 4.83, 8 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-1-methyl-2-pyrazin-2-ylindole-6-carbonyl)amino]-1-methylpyrrolidine-3-carbonyl]amino]phenyl]prop-2-enoic acid is sourced from PubChem (CID 71452121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).