(E)-3-[6-[[2-[(3-cyclopentyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]-2-methylpropanoyl]amino]-2-methoxy-3-pyridinyl]prop-2-enoic acid

C33H35N5O5 — CID 118731234

IUPAC(E)-3-[6-[[2-[(3-cyclopentyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]-2-methylpropanoyl]amino]-2-methoxy-3-pyridinyl]prop-2-enoic acid
SMILESCOc1nc(NC(=O)C(C)(C)NC(=O)c2ccc3c(C4CCCC4)c(-c4ccccn4)n(C)c3c2)ccc1/C=C/C(=O)O
InChIInChI=1S/C33H35N5O5/c1-33(2,32(42)36-26-16-13-21(14-17-27(39)40)31(35-26)43-4)37-30(41)22-12-15-23-25(19-22)38(3)29(24-11-7-8-18-34-24)28(23)20-9-5-6-10-20/h7-8,11-20H,5-6,9-10H2,1-4H3,(H,37,41)(H,39,40)(H,35,36,42)/b17-14+
InChIKeyIGSGCLGUUQKQHC-SAPNQHFASA-N
MW581.67 g/mol
LogP5.55
Rot. Bonds9

About (E)-3-[6-[[2-[(3-cyclopentyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]-2-methylpropanoyl]amino]-2-methoxy-3-pyridinyl]prop-2-enoic acid

(E)-3-[6-[[2-[(3-cyclopentyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]-2-methylpropanoyl]amino]-2-methoxy-3-pyridinyl]prop-2-enoic acid (PubChem CID 118731234) has the molecular formula C33H35N5O5 and a molecular weight of 581.67 g/mol. Its IUPAC name is (E)-3-[6-[[2-[(3-cyclopentyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]-2-methylpropanoyl]amino]-2-methoxy-3-pyridinyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[6-[[2-[(3-cyclopentyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]-2-methylpropanoyl]amino]-2-methoxy-3-pyridinyl]prop-2-enoic acid
PubChem CID118731234
Molecular FormulaC33H35N5O5
Molecular Weight581.67 g/mol
Exact Mass581.26
IUPAC Name(E)-3-[6-[[2-[(3-cyclopentyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]-2-methylpropanoyl]amino]-2-methoxy-3-pyridinyl]prop-2-enoic acid
SMILESCOc1nc(NC(=O)C(C)(C)NC(=O)c2ccc3c(C4CCCC4)c(-c4ccccn4)n(C)c3c2)ccc1/C=C/C(=O)O
InChIInChI=1S/C33H35N5O5/c1-33(2,32(42)36-26-16-13-21(14-17-27(39)40)31(35-26)43-4)37-30(41)22-12-15-23-25(19-22)38(3)29(24-11-7-8-18-34-24)28(23)20-9-5-6-10-20/h7-8,11-20H,5-6,9-10H2,1-4H3,(H,37,41)(H,39,40)(H,35,36,42)/b17-14+
InChIKeyIGSGCLGUUQKQHC-SAPNQHFASA-N
XLogP5.55
TPSA135.44 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.67
LogP ≤ 55.55
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-[6-[[2-[(3-cyclopentyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]-2-methylpropanoyl]amino]-2-methoxy-3-pyridinyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[6-[[2-[(3-cyclopentyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]-2-methylpropanoyl]amino]-2-methoxy-3-pyridinyl]prop-2-enoic acid (CID 118731234) is (E)-3-[6-[[2-[(3-cyclopentyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]-2-methylpropanoyl]amino]-2-methoxy-3-pyridinyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[6-[[2-[(3-cyclopentyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]-2-methylpropanoyl]amino]-2-methoxy-3-pyridinyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[6-[[2-[(3-cyclopentyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]-2-methylpropanoyl]amino]-2-methoxy-3-pyridinyl]prop-2-enoic acid is COc1nc(NC(=O)C(C)(C)NC(=O)c2ccc3c(C4CCCC4)c(-c4ccccn4)n(C)c3c2)ccc1/C=C/C(=O)O.
What is the InChIKey of (E)-3-[6-[[2-[(3-cyclopentyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]-2-methylpropanoyl]amino]-2-methoxy-3-pyridinyl]prop-2-enoic acid?
The InChIKey is IGSGCLGUUQKQHC-SAPNQHFASA-N. The full InChI is InChI=1S/C33H35N5O5/c1-33(2,32(42)36-26-16-13-21(14-17-27(39)40)31(35-26)43-4)37-30(41)22-12-15-23-25(19-22)38(3)29(24-11-7-8-18-34-24)28(23)20-9-5-6-10-20/h7-8,11-20H,5-6,9-10H2,1-4H3,(H,37,41)(H,39,40)(H,35,36,42)/b17-14+.
What are the key properties of (E)-3-[6-[[2-[(3-cyclopentyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]-2-methylpropanoyl]amino]-2-methoxy-3-pyridinyl]prop-2-enoic acid?
(E)-3-[6-[[2-[(3-cyclopentyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]-2-methylpropanoyl]amino]-2-methoxy-3-pyridinyl]prop-2-enoic acid has a molecular weight of 581.67 g/mol, XLogP of 5.55, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[6-[[2-[(3-cyclopentyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]-2-methylpropanoyl]amino]-2-methoxy-3-pyridinyl]prop-2-enoic acid is sourced from PubChem (CID 118731234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).