5-[4-[(2R)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutyl]phenyl]pyridine-2-carboxylic acid

C37H45N5O6 — CID 66785751

IUPAC5-[4-[(2R)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutyl]phenyl]pyridine-2-carboxylic acid
SMILESCOCCCn1c([C@@H]2CCCN(C(=O)C[C@@H](Cc3ccc(-c4ccc(C(=O)O)nc4)cc3)NC(=O)OC(C)(C)C)C2)nc2ccccc21
InChIInChI=1S/C37H45N5O6/c1-37(2,3)48-36(46)39-29(21-25-12-14-26(15-13-25)27-16-17-31(35(44)45)38-23-27)22-33(43)41-18-7-9-28(24-41)34-40-30-10-5-6-11-32(30)42(34)19-8-20-47-4/h5-6,10-17,23,28-29H,7-9,18-22,24H2,1-4H3,(H,39,46)(H,44,45)/t28-,29-/m1/s1
InChIKeyVPUGWSMCVKKCBF-FQLXRVMXSA-N
MW655.80 g/mol
LogP6.07
Rot. Bonds12

About 5-[4-[(2R)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutyl]phenyl]pyridine-2-carboxylic acid

5-[4-[(2R)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutyl]phenyl]pyridine-2-carboxylic acid (PubChem CID 66785751) has the molecular formula C37H45N5O6 and a molecular weight of 655.80 g/mol. Its IUPAC name is 5-[4-[(2R)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutyl]phenyl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name5-[4-[(2R)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutyl]phenyl]pyridine-2-carboxylic acid
PubChem CID66785751
Molecular FormulaC37H45N5O6
Molecular Weight655.80 g/mol
Exact Mass655.34
IUPAC Name5-[4-[(2R)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutyl]phenyl]pyridine-2-carboxylic acid
SMILESCOCCCn1c([C@@H]2CCCN(C(=O)C[C@@H](Cc3ccc(-c4ccc(C(=O)O)nc4)cc3)NC(=O)OC(C)(C)C)C2)nc2ccccc21
InChIInChI=1S/C37H45N5O6/c1-37(2,3)48-36(46)39-29(21-25-12-14-26(15-13-25)27-16-17-31(35(44)45)38-23-27)22-33(43)41-18-7-9-28(24-41)34-40-30-10-5-6-11-32(30)42(34)19-8-20-47-4/h5-6,10-17,23,28-29H,7-9,18-22,24H2,1-4H3,(H,39,46)(H,44,45)/t28-,29-/m1/s1
InChIKeyVPUGWSMCVKKCBF-FQLXRVMXSA-N
XLogP6.07
TPSA135.88 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.80
LogP ≤ 56.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[(2R)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutyl]phenyl]pyridine-2-carboxylic acid?
The IUPAC name of 5-[4-[(2R)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutyl]phenyl]pyridine-2-carboxylic acid (CID 66785751) is 5-[4-[(2R)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutyl]phenyl]pyridine-2-carboxylic acid.
What is the SMILES notation for 5-[4-[(2R)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutyl]phenyl]pyridine-2-carboxylic acid?
The canonical SMILES for 5-[4-[(2R)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutyl]phenyl]pyridine-2-carboxylic acid is COCCCn1c([C@@H]2CCCN(C(=O)C[C@@H](Cc3ccc(-c4ccc(C(=O)O)nc4)cc3)NC(=O)OC(C)(C)C)C2)nc2ccccc21.
What is the InChIKey of 5-[4-[(2R)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutyl]phenyl]pyridine-2-carboxylic acid?
The InChIKey is VPUGWSMCVKKCBF-FQLXRVMXSA-N. The full InChI is InChI=1S/C37H45N5O6/c1-37(2,3)48-36(46)39-29(21-25-12-14-26(15-13-25)27-16-17-31(35(44)45)38-23-27)22-33(43)41-18-7-9-28(24-41)34-40-30-10-5-6-11-32(30)42(34)19-8-20-47-4/h5-6,10-17,23,28-29H,7-9,18-22,24H2,1-4H3,(H,39,46)(H,44,45)/t28-,29-/m1/s1.
What are the key properties of 5-[4-[(2R)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutyl]phenyl]pyridine-2-carboxylic acid?
5-[4-[(2R)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutyl]phenyl]pyridine-2-carboxylic acid has a molecular weight of 655.80 g/mol, XLogP of 6.07, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(2R)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutyl]phenyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 66785751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).