(2R)-1-[5-[[1-[(3-cyclohexyl-2-phenylindazole-6-carbonyl)amino]cyclobutanecarbonyl]amino]pyrimidin-2-yl]-2-methylpyrrolidin-1-ium-1-carboxylic acid

C35H40N7O4+ — CID 123686277

IUPAC(2R)-1-[5-[[1-[(3-cyclohexyl-2-phenylindazole-6-carbonyl)amino]cyclobutanecarbonyl]amino]pyrimidin-2-yl]-2-methylpyrrolidin-1-ium-1-carboxylic acid
SMILESC[C@@H]1CCC[N+]1(C(=O)O)c1ncc(NC(=O)C2(NC(=O)c3ccc4c(C5CCCCC5)n(-c5ccccc5)nc4c3)CCC2)cn1
InChIInChI=1S/C35H39N7O4/c1-23-10-8-19-42(23,34(45)46)33-36-21-26(22-37-33)38-32(44)35(17-9-18-35)39-31(43)25-15-16-28-29(20-25)40-41(27-13-6-3-7-14-27)30(28)24-11-4-2-5-12-24/h3,6-7,13-16,20-24H,2,4-5,8-12,17-19H2,1H3,(H2-,38,39,43,44,45,46)/p+1/t23-,42?/m1/s1
InChIKeyFBTBQIBOXLWPHD-AMXWSUBXSA-O
MW622.75 g/mol
LogP6.32
Rot. Bonds7

About (2R)-1-[5-[[1-[(3-cyclohexyl-2-phenylindazole-6-carbonyl)amino]cyclobutanecarbonyl]amino]pyrimidin-2-yl]-2-methylpyrrolidin-1-ium-1-carboxylic acid

(2R)-1-[5-[[1-[(3-cyclohexyl-2-phenylindazole-6-carbonyl)amino]cyclobutanecarbonyl]amino]pyrimidin-2-yl]-2-methylpyrrolidin-1-ium-1-carboxylic acid (PubChem CID 123686277) has the molecular formula C35H40N7O4+ and a molecular weight of 622.75 g/mol. Its IUPAC name is (2R)-1-[5-[[1-[(3-cyclohexyl-2-phenylindazole-6-carbonyl)amino]cyclobutanecarbonyl]amino]pyrimidin-2-yl]-2-methylpyrrolidin-1-ium-1-carboxylic acid.

Molecular Properties

Compound Name(2R)-1-[5-[[1-[(3-cyclohexyl-2-phenylindazole-6-carbonyl)amino]cyclobutanecarbonyl]amino]pyrimidin-2-yl]-2-methylpyrrolidin-1-ium-1-carboxylic acid
PubChem CID123686277
Molecular FormulaC35H40N7O4+
Molecular Weight622.75 g/mol
Exact Mass622.31
IUPAC Name(2R)-1-[5-[[1-[(3-cyclohexyl-2-phenylindazole-6-carbonyl)amino]cyclobutanecarbonyl]amino]pyrimidin-2-yl]-2-methylpyrrolidin-1-ium-1-carboxylic acid
SMILESC[C@@H]1CCC[N+]1(C(=O)O)c1ncc(NC(=O)C2(NC(=O)c3ccc4c(C5CCCCC5)n(-c5ccccc5)nc4c3)CCC2)cn1
InChIInChI=1S/C35H39N7O4/c1-23-10-8-19-42(23,34(45)46)33-36-21-26(22-37-33)38-32(44)35(17-9-18-35)39-31(43)25-15-16-28-29(20-25)40-41(27-13-6-3-7-14-27)30(28)24-11-4-2-5-12-24/h3,6-7,13-16,20-24H,2,4-5,8-12,17-19H2,1H3,(H2-,38,39,43,44,45,46)/p+1/t23-,42?/m1/s1
InChIKeyFBTBQIBOXLWPHD-AMXWSUBXSA-O
XLogP6.32
TPSA139.10 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.75
LogP ≤ 56.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-[5-[[1-[(3-cyclohexyl-2-phenylindazole-6-carbonyl)amino]cyclobutanecarbonyl]amino]pyrimidin-2-yl]-2-methylpyrrolidin-1-ium-1-carboxylic acid?
The IUPAC name of (2R)-1-[5-[[1-[(3-cyclohexyl-2-phenylindazole-6-carbonyl)amino]cyclobutanecarbonyl]amino]pyrimidin-2-yl]-2-methylpyrrolidin-1-ium-1-carboxylic acid (CID 123686277) is (2R)-1-[5-[[1-[(3-cyclohexyl-2-phenylindazole-6-carbonyl)amino]cyclobutanecarbonyl]amino]pyrimidin-2-yl]-2-methylpyrrolidin-1-ium-1-carboxylic acid.
What is the SMILES notation for (2R)-1-[5-[[1-[(3-cyclohexyl-2-phenylindazole-6-carbonyl)amino]cyclobutanecarbonyl]amino]pyrimidin-2-yl]-2-methylpyrrolidin-1-ium-1-carboxylic acid?
The canonical SMILES for (2R)-1-[5-[[1-[(3-cyclohexyl-2-phenylindazole-6-carbonyl)amino]cyclobutanecarbonyl]amino]pyrimidin-2-yl]-2-methylpyrrolidin-1-ium-1-carboxylic acid is C[C@@H]1CCC[N+]1(C(=O)O)c1ncc(NC(=O)C2(NC(=O)c3ccc4c(C5CCCCC5)n(-c5ccccc5)nc4c3)CCC2)cn1.
What is the InChIKey of (2R)-1-[5-[[1-[(3-cyclohexyl-2-phenylindazole-6-carbonyl)amino]cyclobutanecarbonyl]amino]pyrimidin-2-yl]-2-methylpyrrolidin-1-ium-1-carboxylic acid?
The InChIKey is FBTBQIBOXLWPHD-AMXWSUBXSA-O. The full InChI is InChI=1S/C35H39N7O4/c1-23-10-8-19-42(23,34(45)46)33-36-21-26(22-37-33)38-32(44)35(17-9-18-35)39-31(43)25-15-16-28-29(20-25)40-41(27-13-6-3-7-14-27)30(28)24-11-4-2-5-12-24/h3,6-7,13-16,20-24H,2,4-5,8-12,17-19H2,1H3,(H2-,38,39,43,44,45,46)/p+1/t23-,42?/m1/s1.
What are the key properties of (2R)-1-[5-[[1-[(3-cyclohexyl-2-phenylindazole-6-carbonyl)amino]cyclobutanecarbonyl]amino]pyrimidin-2-yl]-2-methylpyrrolidin-1-ium-1-carboxylic acid?
(2R)-1-[5-[[1-[(3-cyclohexyl-2-phenylindazole-6-carbonyl)amino]cyclobutanecarbonyl]amino]pyrimidin-2-yl]-2-methylpyrrolidin-1-ium-1-carboxylic acid has a molecular weight of 622.75 g/mol, XLogP of 6.32, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[5-[[1-[(3-cyclohexyl-2-phenylindazole-6-carbonyl)amino]cyclobutanecarbonyl]amino]pyrimidin-2-yl]-2-methylpyrrolidin-1-ium-1-carboxylic acid is sourced from PubChem (CID 123686277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).