(2R)-1-[[2-[(4-fluorobenzoyl)amino]-3-[4-(propan-2-ylcarbamoyl)cyclohexyl]benzimidazol-5-yl]methyl]pyrrolidine-2-carboxylic acid;hydrochloride

C30H37ClFN5O4 — CID 66729061

IUPAC(2R)-1-[[2-[(4-fluorobenzoyl)amino]-3-[4-(propan-2-ylcarbamoyl)cyclohexyl]benzimidazol-5-yl]methyl]pyrrolidine-2-carboxylic acid;hydrochloride
SMILESCC(C)NC(=O)C1CCC(n2c(NC(=O)c3ccc(F)cc3)nc3ccc(CN4CCC[C@@H]4C(=O)O)cc32)CC1.Cl
InChIInChI=1S/C30H36FN5O4.ClH/c1-18(2)32-27(37)21-8-12-23(13-9-21)36-26-16-19(17-35-15-3-4-25(35)29(39)40)5-14-24(26)33-30(36)34-28(38)20-6-10-22(31)11-7-20;/h5-7,10-11,14,16,18,21,23,25H,3-4,8-9,12-13,15,17H2,1-2H3,(H,32,37)(H,39,40)(H,33,34,38);1H/t21?,23?,25-;/m1./s1
InChIKeyJZKLVEXXIDFLDP-GGOKPTKTSA-N
MW586.11 g/mol
LogP5.15
Rot. Bonds8

About (2R)-1-[[2-[(4-fluorobenzoyl)amino]-3-[4-(propan-2-ylcarbamoyl)cyclohexyl]benzimidazol-5-yl]methyl]pyrrolidine-2-carboxylic acid;hydrochloride

(2R)-1-[[2-[(4-fluorobenzoyl)amino]-3-[4-(propan-2-ylcarbamoyl)cyclohexyl]benzimidazol-5-yl]methyl]pyrrolidine-2-carboxylic acid;hydrochloride (PubChem CID 66729061) has the molecular formula C30H37ClFN5O4 and a molecular weight of 586.11 g/mol. Its IUPAC name is (2R)-1-[[2-[(4-fluorobenzoyl)amino]-3-[4-(propan-2-ylcarbamoyl)cyclohexyl]benzimidazol-5-yl]methyl]pyrrolidine-2-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name(2R)-1-[[2-[(4-fluorobenzoyl)amino]-3-[4-(propan-2-ylcarbamoyl)cyclohexyl]benzimidazol-5-yl]methyl]pyrrolidine-2-carboxylic acid;hydrochloride
PubChem CID66729061
Molecular FormulaC30H37ClFN5O4
Molecular Weight586.11 g/mol
Exact Mass585.25
IUPAC Name(2R)-1-[[2-[(4-fluorobenzoyl)amino]-3-[4-(propan-2-ylcarbamoyl)cyclohexyl]benzimidazol-5-yl]methyl]pyrrolidine-2-carboxylic acid;hydrochloride
SMILESCC(C)NC(=O)C1CCC(n2c(NC(=O)c3ccc(F)cc3)nc3ccc(CN4CCC[C@@H]4C(=O)O)cc32)CC1.Cl
InChIInChI=1S/C30H36FN5O4.ClH/c1-18(2)32-27(37)21-8-12-23(13-9-21)36-26-16-19(17-35-15-3-4-25(35)29(39)40)5-14-24(26)33-30(36)34-28(38)20-6-10-22(31)11-7-20;/h5-7,10-11,14,16,18,21,23,25H,3-4,8-9,12-13,15,17H2,1-2H3,(H,32,37)(H,39,40)(H,33,34,38);1H/t21?,23?,25-;/m1./s1
InChIKeyJZKLVEXXIDFLDP-GGOKPTKTSA-N
XLogP5.15
TPSA116.56 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.11
LogP ≤ 55.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2R)-1-[[2-[(4-fluorobenzoyl)amino]-3-[4-(propan-2-ylcarbamoyl)cyclohexyl]benzimidazol-5-yl]methyl]pyrrolidine-2-carboxylic acid;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-[[2-[(4-fluorobenzoyl)amino]-3-[4-(propan-2-ylcarbamoyl)cyclohexyl]benzimidazol-5-yl]methyl]pyrrolidine-2-carboxylic acid;hydrochloride?
The IUPAC name of (2R)-1-[[2-[(4-fluorobenzoyl)amino]-3-[4-(propan-2-ylcarbamoyl)cyclohexyl]benzimidazol-5-yl]methyl]pyrrolidine-2-carboxylic acid;hydrochloride (CID 66729061) is (2R)-1-[[2-[(4-fluorobenzoyl)amino]-3-[4-(propan-2-ylcarbamoyl)cyclohexyl]benzimidazol-5-yl]methyl]pyrrolidine-2-carboxylic acid;hydrochloride.
What is the SMILES notation for (2R)-1-[[2-[(4-fluorobenzoyl)amino]-3-[4-(propan-2-ylcarbamoyl)cyclohexyl]benzimidazol-5-yl]methyl]pyrrolidine-2-carboxylic acid;hydrochloride?
The canonical SMILES for (2R)-1-[[2-[(4-fluorobenzoyl)amino]-3-[4-(propan-2-ylcarbamoyl)cyclohexyl]benzimidazol-5-yl]methyl]pyrrolidine-2-carboxylic acid;hydrochloride is CC(C)NC(=O)C1CCC(n2c(NC(=O)c3ccc(F)cc3)nc3ccc(CN4CCC[C@@H]4C(=O)O)cc32)CC1.Cl.
What is the InChIKey of (2R)-1-[[2-[(4-fluorobenzoyl)amino]-3-[4-(propan-2-ylcarbamoyl)cyclohexyl]benzimidazol-5-yl]methyl]pyrrolidine-2-carboxylic acid;hydrochloride?
The InChIKey is JZKLVEXXIDFLDP-GGOKPTKTSA-N. The full InChI is InChI=1S/C30H36FN5O4.ClH/c1-18(2)32-27(37)21-8-12-23(13-9-21)36-26-16-19(17-35-15-3-4-25(35)29(39)40)5-14-24(26)33-30(36)34-28(38)20-6-10-22(31)11-7-20;/h5-7,10-11,14,16,18,21,23,25H,3-4,8-9,12-13,15,17H2,1-2H3,(H,32,37)(H,39,40)(H,33,34,38);1H/t21?,23?,25-;/m1./s1.
What are the key properties of (2R)-1-[[2-[(4-fluorobenzoyl)amino]-3-[4-(propan-2-ylcarbamoyl)cyclohexyl]benzimidazol-5-yl]methyl]pyrrolidine-2-carboxylic acid;hydrochloride?
(2R)-1-[[2-[(4-fluorobenzoyl)amino]-3-[4-(propan-2-ylcarbamoyl)cyclohexyl]benzimidazol-5-yl]methyl]pyrrolidine-2-carboxylic acid;hydrochloride has a molecular weight of 586.11 g/mol, XLogP of 5.15, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[[2-[(4-fluorobenzoyl)amino]-3-[4-(propan-2-ylcarbamoyl)cyclohexyl]benzimidazol-5-yl]methyl]pyrrolidine-2-carboxylic acid;hydrochloride is sourced from PubChem (CID 66729061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).