1-carbamimidoyl-4-[hydroxy-[2-methyl-1-(3-phenylpropanoylamino)propyl]phosphoryl]oxypiperidine-4-carboxylic acid;molecular hydrogen

C20H33N4O6P — CID 158841027

IUPAC1-carbamimidoyl-4-[hydroxy-[2-methyl-1-(3-phenylpropanoylamino)propyl]phosphoryl]oxypiperidine-4-carboxylic acid;molecular hydrogen
SMILES[H]/N=C(\N)N1CCC(OP(=O)(O)C(NC(=O)CCc2ccccc2)C(C)C)(C(=O)O)CC1.[H][H]
InChIInChI=1S/C20H31N4O6P.H2/c1-14(2)17(23-16(25)9-8-15-6-4-3-5-7-15)31(28,29)30-20(18(26)27)10-12-24(13-11-20)19(21)22;/h3-7,14,17H,8-13H2,1-2H3,(H3,21,22)(H,23,25)(H,26,27)(H,28,29);1H
InChIKeyIYGAHQFLDBYPGZ-UHFFFAOYSA-N
MW456.48 g/mol
LogP1.98
Rot. Bonds9

About 1-carbamimidoyl-4-[hydroxy-[2-methyl-1-(3-phenylpropanoylamino)propyl]phosphoryl]oxypiperidine-4-carboxylic acid;molecular hydrogen

1-carbamimidoyl-4-[hydroxy-[2-methyl-1-(3-phenylpropanoylamino)propyl]phosphoryl]oxypiperidine-4-carboxylic acid;molecular hydrogen (PubChem CID 158841027) has the molecular formula C20H33N4O6P and a molecular weight of 456.48 g/mol. Its IUPAC name is 1-carbamimidoyl-4-[hydroxy-[2-methyl-1-(3-phenylpropanoylamino)propyl]phosphoryl]oxypiperidine-4-carboxylic acid;molecular hydrogen.

Molecular Properties

Compound Name1-carbamimidoyl-4-[hydroxy-[2-methyl-1-(3-phenylpropanoylamino)propyl]phosphoryl]oxypiperidine-4-carboxylic acid;molecular hydrogen
PubChem CID158841027
Molecular FormulaC20H33N4O6P
Molecular Weight456.48 g/mol
Exact Mass456.21
IUPAC Name1-carbamimidoyl-4-[hydroxy-[2-methyl-1-(3-phenylpropanoylamino)propyl]phosphoryl]oxypiperidine-4-carboxylic acid;molecular hydrogen
SMILES[H]/N=C(\N)N1CCC(OP(=O)(O)C(NC(=O)CCc2ccccc2)C(C)C)(C(=O)O)CC1.[H][H]
InChIInChI=1S/C20H31N4O6P.H2/c1-14(2)17(23-16(25)9-8-15-6-4-3-5-7-15)31(28,29)30-20(18(26)27)10-12-24(13-11-20)19(21)22;/h3-7,14,17H,8-13H2,1-2H3,(H3,21,22)(H,23,25)(H,26,27)(H,28,29);1H
InChIKeyIYGAHQFLDBYPGZ-UHFFFAOYSA-N
XLogP1.98
TPSA166.04 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.48
LogP ≤ 51.98
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

6-amino-2-[hydroxy-[(1S)-2-methyl-1-(3-phenylpropanoylamino)propyl]phosphoryl]oxyhexanoic acid
CID 20592162
2-[3-(diaminomethylideneamino)phenyl]-2-[hydroxy-[2-methyl-1-(3-phenylpropanoylamino)propyl]phosphoryl]oxyacetic acid
CID 10310938
4-(methylamino)-1-phenylmethoxycarbonylpiperidine-4-carboxylic acid
CID 70380008
6-amino-2-[hydroxy-[2-methyl-1-(3-phenylpropanoylamino)propyl]phosphoryl]-2-methylhexanoic acid
CID 22718004
4-methyl-2-(3-phenylpropanoylamino)pentanamide
CID 22574938
N-[(2S)-4-methyl-1-oxo-1-piperidin-1-ylpentan-2-yl]-3-phenylpropanamide
CID 110351597
CID 131882838
CID 131882838
benzyl 4-hydroxy-4-(2-methylpropyl)piperidine-1-carboxylate
CID 134164536
methyl 3-hydroxy-2-(3-phenylpropanoylamino)propanoate
CID 19957018
6-amino-2-[[(1S)-1-[3-(4-aminophenyl)propanoylamino]-2-methylpropyl]-hydroxyphosphoryl]oxyhexanoic acid
CID 20592136
[2-oxo-2-[[(2R)-4-phenylbutan-2-yl]amino]ethyl] carbamimidothioate
CID 40712388
(4R)-5-[4-(4-carbamimidoylphenyl)butylamino]-5-oxo-4-(3-phenylpropanoylamino)pentanoic acid
CID 15391509

Frequently Asked Questions

What is the IUPAC name of 1-carbamimidoyl-4-[hydroxy-[2-methyl-1-(3-phenylpropanoylamino)propyl]phosphoryl]oxypiperidine-4-carboxylic acid;molecular hydrogen?
The IUPAC name of 1-carbamimidoyl-4-[hydroxy-[2-methyl-1-(3-phenylpropanoylamino)propyl]phosphoryl]oxypiperidine-4-carboxylic acid;molecular hydrogen (CID 158841027) is 1-carbamimidoyl-4-[hydroxy-[2-methyl-1-(3-phenylpropanoylamino)propyl]phosphoryl]oxypiperidine-4-carboxylic acid;molecular hydrogen.
What is the SMILES notation for 1-carbamimidoyl-4-[hydroxy-[2-methyl-1-(3-phenylpropanoylamino)propyl]phosphoryl]oxypiperidine-4-carboxylic acid;molecular hydrogen?
The canonical SMILES for 1-carbamimidoyl-4-[hydroxy-[2-methyl-1-(3-phenylpropanoylamino)propyl]phosphoryl]oxypiperidine-4-carboxylic acid;molecular hydrogen is [H]/N=C(\N)N1CCC(OP(=O)(O)C(NC(=O)CCc2ccccc2)C(C)C)(C(=O)O)CC1.[H][H].
What is the InChIKey of 1-carbamimidoyl-4-[hydroxy-[2-methyl-1-(3-phenylpropanoylamino)propyl]phosphoryl]oxypiperidine-4-carboxylic acid;molecular hydrogen?
The InChIKey is IYGAHQFLDBYPGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N4O6P.H2/c1-14(2)17(23-16(25)9-8-15-6-4-3-5-7-15)31(28,29)30-20(18(26)27)10-12-24(13-11-20)19(21)22;/h3-7,14,17H,8-13H2,1-2H3,(H3,21,22)(H,23,25)(H,26,27)(H,28,29);1H.
What are the key properties of 1-carbamimidoyl-4-[hydroxy-[2-methyl-1-(3-phenylpropanoylamino)propyl]phosphoryl]oxypiperidine-4-carboxylic acid;molecular hydrogen?
1-carbamimidoyl-4-[hydroxy-[2-methyl-1-(3-phenylpropanoylamino)propyl]phosphoryl]oxypiperidine-4-carboxylic acid;molecular hydrogen has a molecular weight of 456.48 g/mol, XLogP of 1.98, 9 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-carbamimidoyl-4-[hydroxy-[2-methyl-1-(3-phenylpropanoylamino)propyl]phosphoryl]oxypiperidine-4-carboxylic acid;molecular hydrogen is sourced from PubChem (CID 158841027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).