(E)-3-[4-[[2-[(3-cyclohexyl-1-methyl-2-pyrimidin-5-ylindole-6-carbonyl)amino]-2-methylpropanoyl]amino]phenyl]prop-2-enoic acid

C33H35N5O4 — CID 54586663

IUPAC(E)-3-[4-[[2-[(3-cyclohexyl-1-methyl-2-pyrimidin-5-ylindole-6-carbonyl)amino]-2-methylpropanoyl]amino]phenyl]prop-2-enoic acid
SMILESCn1c(-c2cncnc2)c(C2CCCCC2)c2ccc(C(=O)NC(C)(C)C(=O)Nc3ccc(/C=C/C(=O)O)cc3)cc21
InChIInChI=1S/C33H35N5O4/c1-33(2,32(42)36-25-13-9-21(10-14-25)11-16-28(39)40)37-31(41)23-12-15-26-27(17-23)38(3)30(24-18-34-20-35-19-24)29(26)22-7-5-4-6-8-22/h9-20,22H,4-8H2,1-3H3,(H,36,42)(H,37,41)(H,39,40)/b16-11+
InChIKeyAJELHRRRGMFBNJ-LFIBNONCSA-N
MW565.67 g/mol
LogP5.93
Rot. Bonds8

About (E)-3-[4-[[2-[(3-cyclohexyl-1-methyl-2-pyrimidin-5-ylindole-6-carbonyl)amino]-2-methylpropanoyl]amino]phenyl]prop-2-enoic acid

(E)-3-[4-[[2-[(3-cyclohexyl-1-methyl-2-pyrimidin-5-ylindole-6-carbonyl)amino]-2-methylpropanoyl]amino]phenyl]prop-2-enoic acid (PubChem CID 54586663) has the molecular formula C33H35N5O4 and a molecular weight of 565.67 g/mol. Its IUPAC name is (E)-3-[4-[[2-[(3-cyclohexyl-1-methyl-2-pyrimidin-5-ylindole-6-carbonyl)amino]-2-methylpropanoyl]amino]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[[2-[(3-cyclohexyl-1-methyl-2-pyrimidin-5-ylindole-6-carbonyl)amino]-2-methylpropanoyl]amino]phenyl]prop-2-enoic acid
PubChem CID54586663
Molecular FormulaC33H35N5O4
Molecular Weight565.67 g/mol
Exact Mass565.27
IUPAC Name(E)-3-[4-[[2-[(3-cyclohexyl-1-methyl-2-pyrimidin-5-ylindole-6-carbonyl)amino]-2-methylpropanoyl]amino]phenyl]prop-2-enoic acid
SMILESCn1c(-c2cncnc2)c(C2CCCCC2)c2ccc(C(=O)NC(C)(C)C(=O)Nc3ccc(/C=C/C(=O)O)cc3)cc21
InChIInChI=1S/C33H35N5O4/c1-33(2,32(42)36-25-13-9-21(10-14-25)11-16-28(39)40)37-31(41)23-12-15-26-27(17-23)38(3)30(24-18-34-20-35-19-24)29(26)22-7-5-4-6-8-22/h9-20,22H,4-8H2,1-3H3,(H,36,42)(H,37,41)(H,39,40)/b16-11+
InChIKeyAJELHRRRGMFBNJ-LFIBNONCSA-N
XLogP5.93
TPSA126.21 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.67
LogP ≤ 55.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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-cyclohexyl-1-methyl-2-pyrimidin-5-ylindole-6-carbonyl)amino]-2-methylpropanoyl]amino]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[[2-[(3-cyclohexyl-1-methyl-2-pyrimidin-5-ylindole-6-carbonyl)amino]-2-methylpropanoyl]amino]phenyl]prop-2-enoic acid (CID 54586663) is (E)-3-[4-[[2-[(3-cyclohexyl-1-methyl-2-pyrimidin-5-ylindole-6-carbonyl)amino]-2-methylpropanoyl]amino]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[[2-[(3-cyclohexyl-1-methyl-2-pyrimidin-5-ylindole-6-carbonyl)amino]-2-methylpropanoyl]amino]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[[2-[(3-cyclohexyl-1-methyl-2-pyrimidin-5-ylindole-6-carbonyl)amino]-2-methylpropanoyl]amino]phenyl]prop-2-enoic acid is Cn1c(-c2cncnc2)c(C2CCCCC2)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-cyclohexyl-1-methyl-2-pyrimidin-5-ylindole-6-carbonyl)amino]-2-methylpropanoyl]amino]phenyl]prop-2-enoic acid?
The InChIKey is AJELHRRRGMFBNJ-LFIBNONCSA-N. The full InChI is InChI=1S/C33H35N5O4/c1-33(2,32(42)36-25-13-9-21(10-14-25)11-16-28(39)40)37-31(41)23-12-15-26-27(17-23)38(3)30(24-18-34-20-35-19-24)29(26)22-7-5-4-6-8-22/h9-20,22H,4-8H2,1-3H3,(H,36,42)(H,37,41)(H,39,40)/b16-11+.
What are the key properties of (E)-3-[4-[[2-[(3-cyclohexyl-1-methyl-2-pyrimidin-5-ylindole-6-carbonyl)amino]-2-methylpropanoyl]amino]phenyl]prop-2-enoic acid?
(E)-3-[4-[[2-[(3-cyclohexyl-1-methyl-2-pyrimidin-5-ylindole-6-carbonyl)amino]-2-methylpropanoyl]amino]phenyl]prop-2-enoic acid has a molecular weight of 565.67 g/mol, XLogP of 5.93, 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-cyclohexyl-1-methyl-2-pyrimidin-5-ylindole-6-carbonyl)amino]-2-methylpropanoyl]amino]phenyl]prop-2-enoic acid is sourced from PubChem (CID 54586663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).