1-[4-[2-[(2S)-1-phosphanylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-N-[[(2S)-1-phosphanylpyrrolidin-2-yl]methyl]piperidine-4-carboxamide

C24H36N6OP2 — CID 88906694

IUPAC1-[4-[2-[(2S)-1-phosphanylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-N-[[(2S)-1-phosphanylpyrrolidin-2-yl]methyl]piperidine-4-carboxamide
SMILESO=C(NC[C@@H]1CCCN1P)C1CCN(c2ccc(-c3cnc([C@@H]4CCCN4P)[nH]3)cc2)CC1
InChIInChI=1S/C24H36N6OP2/c31-24(26-15-20-3-1-11-29(20)32)18-9-13-28(14-10-18)19-7-5-17(6-8-19)21-16-25-23(27-21)22-4-2-12-30(22)33/h5-8,16,18,20,22H,1-4,9-15,32-33H2,(H,25,27)(H,26,31)/t20-,22-/m0/s1
InChIKeyKFSSRSOJDLOVEZ-UNMCSNQZSA-N
MW486.54 g/mol
LogP3.59
Rot. Bonds6

About 1-[4-[2-[(2S)-1-phosphanylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-N-[[(2S)-1-phosphanylpyrrolidin-2-yl]methyl]piperidine-4-carboxamide

1-[4-[2-[(2S)-1-phosphanylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-N-[[(2S)-1-phosphanylpyrrolidin-2-yl]methyl]piperidine-4-carboxamide (PubChem CID 88906694) has the molecular formula C24H36N6OP2 and a molecular weight of 486.54 g/mol. Its IUPAC name is 1-[4-[2-[(2S)-1-phosphanylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-N-[[(2S)-1-phosphanylpyrrolidin-2-yl]methyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[4-[2-[(2S)-1-phosphanylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-N-[[(2S)-1-phosphanylpyrrolidin-2-yl]methyl]piperidine-4-carboxamide
PubChem CID88906694
Molecular FormulaC24H36N6OP2
Molecular Weight486.54 g/mol
Exact Mass486.24
IUPAC Name1-[4-[2-[(2S)-1-phosphanylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-N-[[(2S)-1-phosphanylpyrrolidin-2-yl]methyl]piperidine-4-carboxamide
SMILESO=C(NC[C@@H]1CCCN1P)C1CCN(c2ccc(-c3cnc([C@@H]4CCCN4P)[nH]3)cc2)CC1
InChIInChI=1S/C24H36N6OP2/c31-24(26-15-20-3-1-11-29(20)32)18-9-13-28(14-10-18)19-7-5-17(6-8-19)21-16-25-23(27-21)22-4-2-12-30(22)33/h5-8,16,18,20,22H,1-4,9-15,32-33H2,(H,25,27)(H,26,31)/t20-,22-/m0/s1
InChIKeyKFSSRSOJDLOVEZ-UNMCSNQZSA-N
XLogP3.59
TPSA67.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.54
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-phosphanyl-N-[1-[4-[2-(1-phosphanylpyrrolidin-2-yl)-1H-imidazol-5-yl]phenyl]piperidin-4-yl]pyrrolidine-2-carboxamide
CID 90753789
[(2S)-2-[5-[4-[4-[2-(1-phosphanylpyrrolidin-2-yl)-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]phosphane
CID 126554399
[(2R)-2-[5-(4-chlorophenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-cyclobutylmethanone
CID 95771955
methyl N-[(1S)-3-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(1R,3S)-3-(methoxycarbonylamino)cyclopentanecarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]cyclopentyl]carbamate
CID 71249783
1-[2-[5-(4-methylphenyl)-1H-imidazol-2-yl]piperidin-1-yl]ethanone
CID 162721818
2-[5-[4-(4-bromophenyl)phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylic acid
CID 67414908
tert-butyl (2S)-2-[5-[4-[4-[[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]methyl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
CID 66749014
[2-[2-[5-[4-[4-[2-(1-butanoylpyrrolidin-2-yl)-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamic acid
CID 145196171
(2S)-2-[5-(4-cyanophenyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylic acid
CID 90259688
(2S)-2-amino-1-[2-[5-[4-[4-[2-[1-[(2S)-2-aminobutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-1-one
CID 25229825
(2S)-3-methyl-2-(methylamino)-1-[2-[5-[4-[4-[2-[(2S)-1-[(2S)-3-methyl-2-(methylamino)pentanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]pentan-1-one
CID 67147145
[(2S)-4-[2-[5-[4-[4-[2-[1-[(3S)-3-(carboxyamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-4-oxobutan-2-yl]carbamic acid
CID 69074560

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[(2S)-1-phosphanylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-N-[[(2S)-1-phosphanylpyrrolidin-2-yl]methyl]piperidine-4-carboxamide?
The IUPAC name of 1-[4-[2-[(2S)-1-phosphanylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-N-[[(2S)-1-phosphanylpyrrolidin-2-yl]methyl]piperidine-4-carboxamide (CID 88906694) is 1-[4-[2-[(2S)-1-phosphanylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-N-[[(2S)-1-phosphanylpyrrolidin-2-yl]methyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[4-[2-[(2S)-1-phosphanylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-N-[[(2S)-1-phosphanylpyrrolidin-2-yl]methyl]piperidine-4-carboxamide?
The canonical SMILES for 1-[4-[2-[(2S)-1-phosphanylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-N-[[(2S)-1-phosphanylpyrrolidin-2-yl]methyl]piperidine-4-carboxamide is O=C(NC[C@@H]1CCCN1P)C1CCN(c2ccc(-c3cnc([C@@H]4CCCN4P)[nH]3)cc2)CC1.
What is the InChIKey of 1-[4-[2-[(2S)-1-phosphanylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-N-[[(2S)-1-phosphanylpyrrolidin-2-yl]methyl]piperidine-4-carboxamide?
The InChIKey is KFSSRSOJDLOVEZ-UNMCSNQZSA-N. The full InChI is InChI=1S/C24H36N6OP2/c31-24(26-15-20-3-1-11-29(20)32)18-9-13-28(14-10-18)19-7-5-17(6-8-19)21-16-25-23(27-21)22-4-2-12-30(22)33/h5-8,16,18,20,22H,1-4,9-15,32-33H2,(H,25,27)(H,26,31)/t20-,22-/m0/s1.
What are the key properties of 1-[4-[2-[(2S)-1-phosphanylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-N-[[(2S)-1-phosphanylpyrrolidin-2-yl]methyl]piperidine-4-carboxamide?
1-[4-[2-[(2S)-1-phosphanylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-N-[[(2S)-1-phosphanylpyrrolidin-2-yl]methyl]piperidine-4-carboxamide has a molecular weight of 486.54 g/mol, XLogP of 3.59, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[(2S)-1-phosphanylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-N-[[(2S)-1-phosphanylpyrrolidin-2-yl]methyl]piperidine-4-carboxamide is sourced from PubChem (CID 88906694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).