5-[[4-[1-[4-carbamoyl-1-[2-carboxy-4-[(4-methylbenzoyl)amino]phenyl]piperidin-4-yl]piperidin-3-yl]-2-fluorobenzoyl]amino]-2-(4-carbamoyl-4-piperidin-1-ylpiperidin-1-yl)pyridine-3-carboxylic acid

C50H58FN9O8 — CID 155075258

IUPAC5-[[4-[1-[4-carbamoyl-1-[2-carboxy-4-[(4-methylbenzoyl)amino]phenyl]piperidin-4-yl]piperidin-3-yl]-2-fluorobenzoyl]amino]-2-(4-carbamoyl-4-piperidin-1-ylpiperidin-1-yl)pyridine-3-carboxylic acid
SMILESCc1ccc(C(=O)Nc2ccc(N3CCC(C(N)=O)(N4CCCC(c5ccc(C(=O)Nc6cnc(N7CCC(C(N)=O)(N8CCCCC8)CC7)c(C(=O)O)c6)c(F)c5)C4)CC3)c(C(=O)O)c2)cc1
InChIInChI=1S/C50H58FN9O8/c1-31-7-9-32(10-8-31)43(61)55-35-12-14-41(38(27-35)45(63)64)57-22-15-50(16-23-57,48(53)68)60-21-5-6-34(30-60)33-11-13-37(40(51)26-33)44(62)56-36-28-39(46(65)66)42(54-29-36)58-24-17-49(18-25-58,47(52)67)59-19-3-2-4-20-59/h7-14,26-29,34H,2-6,15-25,30H2,1H3,(H2,52,67)(H2,53,68)(H,55,61)(H,56,62)(H,63,64)(H,65,66)
InChIKeyUCYSCOBNLZPRGL-UHFFFAOYSA-N
MW932.07 g/mol
LogP5.44
Rot. Bonds13

About 5-[[4-[1-[4-carbamoyl-1-[2-carboxy-4-[(4-methylbenzoyl)amino]phenyl]piperidin-4-yl]piperidin-3-yl]-2-fluorobenzoyl]amino]-2-(4-carbamoyl-4-piperidin-1-ylpiperidin-1-yl)pyridine-3-carboxylic acid

5-[[4-[1-[4-carbamoyl-1-[2-carboxy-4-[(4-methylbenzoyl)amino]phenyl]piperidin-4-yl]piperidin-3-yl]-2-fluorobenzoyl]amino]-2-(4-carbamoyl-4-piperidin-1-ylpiperidin-1-yl)pyridine-3-carboxylic acid (PubChem CID 155075258) has the molecular formula C50H58FN9O8 and a molecular weight of 932.07 g/mol. Its IUPAC name is 5-[[4-[1-[4-carbamoyl-1-[2-carboxy-4-[(4-methylbenzoyl)amino]phenyl]piperidin-4-yl]piperidin-3-yl]-2-fluorobenzoyl]amino]-2-(4-carbamoyl-4-piperidin-1-ylpiperidin-1-yl)pyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-[[4-[1-[4-carbamoyl-1-[2-carboxy-4-[(4-methylbenzoyl)amino]phenyl]piperidin-4-yl]piperidin-3-yl]-2-fluorobenzoyl]amino]-2-(4-carbamoyl-4-piperidin-1-ylpiperidin-1-yl)pyridine-3-carboxylic acid
PubChem CID155075258
Molecular FormulaC50H58FN9O8
Molecular Weight932.07 g/mol
Exact Mass931.44
IUPAC Name5-[[4-[1-[4-carbamoyl-1-[2-carboxy-4-[(4-methylbenzoyl)amino]phenyl]piperidin-4-yl]piperidin-3-yl]-2-fluorobenzoyl]amino]-2-(4-carbamoyl-4-piperidin-1-ylpiperidin-1-yl)pyridine-3-carboxylic acid
SMILESCc1ccc(C(=O)Nc2ccc(N3CCC(C(N)=O)(N4CCCC(c5ccc(C(=O)Nc6cnc(N7CCC(C(N)=O)(N8CCCCC8)CC7)c(C(=O)O)c6)c(F)c5)C4)CC3)c(C(=O)O)c2)cc1
InChIInChI=1S/C50H58FN9O8/c1-31-7-9-32(10-8-31)43(61)55-35-12-14-41(38(27-35)45(63)64)57-22-15-50(16-23-57,48(53)68)60-21-5-6-34(30-60)33-11-13-37(40(51)26-33)44(62)56-36-28-39(46(65)66)42(54-29-36)58-24-17-49(18-25-58,47(52)67)59-19-3-2-4-20-59/h7-14,26-29,34H,2-6,15-25,30H2,1H3,(H2,52,67)(H2,53,68)(H,55,61)(H,56,62)(H,63,64)(H,65,66)
InChIKeyUCYSCOBNLZPRGL-UHFFFAOYSA-N
XLogP5.44
TPSA244.83 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms68
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500932.07
LogP ≤ 55.44
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze 5-[[4-[1-[4-carbamoyl-1-[2-carboxy-4-[(4-methylbenzoyl)amino]phenyl]piperidin-4-yl]piperidin-3-yl]-2-fluorobenzoyl]amino]-2-(4-carbamoyl-4-piperidin-1-ylpiperidin-1-yl)pyridine-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-[1-[4-carbamoyl-1-[2-carboxy-4-[(4-methylbenzoyl)amino]phenyl]piperidin-4-yl]piperidin-3-yl]-2-fluorobenzoyl]amino]-2-(4-carbamoyl-4-piperidin-1-ylpiperidin-1-yl)pyridine-3-carboxylic acid?
The IUPAC name of 5-[[4-[1-[4-carbamoyl-1-[2-carboxy-4-[(4-methylbenzoyl)amino]phenyl]piperidin-4-yl]piperidin-3-yl]-2-fluorobenzoyl]amino]-2-(4-carbamoyl-4-piperidin-1-ylpiperidin-1-yl)pyridine-3-carboxylic acid (CID 155075258) is 5-[[4-[1-[4-carbamoyl-1-[2-carboxy-4-[(4-methylbenzoyl)amino]phenyl]piperidin-4-yl]piperidin-3-yl]-2-fluorobenzoyl]amino]-2-(4-carbamoyl-4-piperidin-1-ylpiperidin-1-yl)pyridine-3-carboxylic acid.
What is the SMILES notation for 5-[[4-[1-[4-carbamoyl-1-[2-carboxy-4-[(4-methylbenzoyl)amino]phenyl]piperidin-4-yl]piperidin-3-yl]-2-fluorobenzoyl]amino]-2-(4-carbamoyl-4-piperidin-1-ylpiperidin-1-yl)pyridine-3-carboxylic acid?
The canonical SMILES for 5-[[4-[1-[4-carbamoyl-1-[2-carboxy-4-[(4-methylbenzoyl)amino]phenyl]piperidin-4-yl]piperidin-3-yl]-2-fluorobenzoyl]amino]-2-(4-carbamoyl-4-piperidin-1-ylpiperidin-1-yl)pyridine-3-carboxylic acid is Cc1ccc(C(=O)Nc2ccc(N3CCC(C(N)=O)(N4CCCC(c5ccc(C(=O)Nc6cnc(N7CCC(C(N)=O)(N8CCCCC8)CC7)c(C(=O)O)c6)c(F)c5)C4)CC3)c(C(=O)O)c2)cc1.
What is the InChIKey of 5-[[4-[1-[4-carbamoyl-1-[2-carboxy-4-[(4-methylbenzoyl)amino]phenyl]piperidin-4-yl]piperidin-3-yl]-2-fluorobenzoyl]amino]-2-(4-carbamoyl-4-piperidin-1-ylpiperidin-1-yl)pyridine-3-carboxylic acid?
The InChIKey is UCYSCOBNLZPRGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H58FN9O8/c1-31-7-9-32(10-8-31)43(61)55-35-12-14-41(38(27-35)45(63)64)57-22-15-50(16-23-57,48(53)68)60-21-5-6-34(30-60)33-11-13-37(40(51)26-33)44(62)56-36-28-39(46(65)66)42(54-29-36)58-24-17-49(18-25-58,47(52)67)59-19-3-2-4-20-59/h7-14,26-29,34H,2-6,15-25,30H2,1H3,(H2,52,67)(H2,53,68)(H,55,61)(H,56,62)(H,63,64)(H,65,66).
What are the key properties of 5-[[4-[1-[4-carbamoyl-1-[2-carboxy-4-[(4-methylbenzoyl)amino]phenyl]piperidin-4-yl]piperidin-3-yl]-2-fluorobenzoyl]amino]-2-(4-carbamoyl-4-piperidin-1-ylpiperidin-1-yl)pyridine-3-carboxylic acid?
5-[[4-[1-[4-carbamoyl-1-[2-carboxy-4-[(4-methylbenzoyl)amino]phenyl]piperidin-4-yl]piperidin-3-yl]-2-fluorobenzoyl]amino]-2-(4-carbamoyl-4-piperidin-1-ylpiperidin-1-yl)pyridine-3-carboxylic acid has a molecular weight of 932.07 g/mol, XLogP of 5.44, 13 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[1-[4-carbamoyl-1-[2-carboxy-4-[(4-methylbenzoyl)amino]phenyl]piperidin-4-yl]piperidin-3-yl]-2-fluorobenzoyl]amino]-2-(4-carbamoyl-4-piperidin-1-ylpiperidin-1-yl)pyridine-3-carboxylic acid is sourced from PubChem (CID 155075258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).