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

C32H33N5O4 — CID 71462836

IUPAC(E)-3-[4-[[2-[(3-cyclopentyl-1-methyl-2-pyrimidin-2-ylindole-6-carbonyl)amino]-2-methylpropanoyl]amino]phenyl]prop-2-enoic acid
SMILESCn1c(-c2ncccn2)c(C2CCCC2)c2ccc(C(=O)NC(C)(C)C(=O)Nc3ccc(/C=C/C(=O)O)cc3)cc21
InChIInChI=1S/C32H33N5O4/c1-32(2,31(41)35-23-13-9-20(10-14-23)11-16-26(38)39)36-30(40)22-12-15-24-25(19-22)37(3)28(29-33-17-6-18-34-29)27(24)21-7-4-5-8-21/h6,9-19,21H,4-5,7-8H2,1-3H3,(H,35,41)(H,36,40)(H,38,39)/b16-11+
InChIKeySEVJTVIAZNVASH-LFIBNONCSA-N
MW551.65 g/mol
LogP5.54
Rot. Bonds8

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

(E)-3-[4-[[2-[(3-cyclopentyl-1-methyl-2-pyrimidin-2-ylindole-6-carbonyl)amino]-2-methylpropanoyl]amino]phenyl]prop-2-enoic acid (PubChem CID 71462836) has the molecular formula C32H33N5O4 and a molecular weight of 551.65 g/mol. Its IUPAC name is (E)-3-[4-[[2-[(3-cyclopentyl-1-methyl-2-pyrimidin-2-ylindole-6-carbonyl)amino]-2-methylpropanoyl]amino]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[[2-[(3-cyclopentyl-1-methyl-2-pyrimidin-2-ylindole-6-carbonyl)amino]-2-methylpropanoyl]amino]phenyl]prop-2-enoic acid
PubChem CID71462836
Molecular FormulaC32H33N5O4
Molecular Weight551.65 g/mol
Exact Mass551.25
IUPAC Name(E)-3-[4-[[2-[(3-cyclopentyl-1-methyl-2-pyrimidin-2-ylindole-6-carbonyl)amino]-2-methylpropanoyl]amino]phenyl]prop-2-enoic acid
SMILESCn1c(-c2ncccn2)c(C2CCCC2)c2ccc(C(=O)NC(C)(C)C(=O)Nc3ccc(/C=C/C(=O)O)cc3)cc21
InChIInChI=1S/C32H33N5O4/c1-32(2,31(41)35-23-13-9-20(10-14-23)11-16-26(38)39)36-30(40)22-12-15-24-25(19-22)37(3)28(29-33-17-6-18-34-29)27(24)21-7-4-5-8-21/h6,9-19,21H,4-5,7-8H2,1-3H3,(H,35,41)(H,36,40)(H,38,39)/b16-11+
InChIKeySEVJTVIAZNVASH-LFIBNONCSA-N
XLogP5.54
TPSA126.21 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.65
LogP ≤ 55.54
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-[[2-[(3-cyclopentyl-1-methyl-2-pyrimidin-2-ylindole-6-carbonyl)amino]-2-methylpropanoyl]amino]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[[2-[(3-cyclopentyl-1-methyl-2-pyrimidin-2-ylindole-6-carbonyl)amino]-2-methylpropanoyl]amino]phenyl]prop-2-enoic acid (CID 71462836) is (E)-3-[4-[[2-[(3-cyclopentyl-1-methyl-2-pyrimidin-2-ylindole-6-carbonyl)amino]-2-methylpropanoyl]amino]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[[2-[(3-cyclopentyl-1-methyl-2-pyrimidin-2-ylindole-6-carbonyl)amino]-2-methylpropanoyl]amino]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[[2-[(3-cyclopentyl-1-methyl-2-pyrimidin-2-ylindole-6-carbonyl)amino]-2-methylpropanoyl]amino]phenyl]prop-2-enoic acid is Cn1c(-c2ncccn2)c(C2CCCC2)c2ccc(C(=O)NC(C)(C)C(=O)Nc3ccc(/C=C/C(=O)O)cc3)cc21.
What is the InChIKey of (E)-3-[4-[[2-[(3-cyclopentyl-1-methyl-2-pyrimidin-2-ylindole-6-carbonyl)amino]-2-methylpropanoyl]amino]phenyl]prop-2-enoic acid?
The InChIKey is SEVJTVIAZNVASH-LFIBNONCSA-N. The full InChI is InChI=1S/C32H33N5O4/c1-32(2,31(41)35-23-13-9-20(10-14-23)11-16-26(38)39)36-30(40)22-12-15-24-25(19-22)37(3)28(29-33-17-6-18-34-29)27(24)21-7-4-5-8-21/h6,9-19,21H,4-5,7-8H2,1-3H3,(H,35,41)(H,36,40)(H,38,39)/b16-11+.
What are the key properties of (E)-3-[4-[[2-[(3-cyclopentyl-1-methyl-2-pyrimidin-2-ylindole-6-carbonyl)amino]-2-methylpropanoyl]amino]phenyl]prop-2-enoic acid?
(E)-3-[4-[[2-[(3-cyclopentyl-1-methyl-2-pyrimidin-2-ylindole-6-carbonyl)amino]-2-methylpropanoyl]amino]phenyl]prop-2-enoic acid has a molecular weight of 551.65 g/mol, XLogP of 5.54, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[[2-[(3-cyclopentyl-1-methyl-2-pyrimidin-2-ylindole-6-carbonyl)amino]-2-methylpropanoyl]amino]phenyl]prop-2-enoic acid is sourced from PubChem (CID 71462836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).