[2-[1-[formyl-[[hydroxy(phenylmethoxy)phosphoryl]oxymethoxy]amino]propyl]heptanoylamino]methylcarbamic acid

C21H34N3O9P — CID 137361363

IUPAC[2-[1-[formyl-[[hydroxy(phenylmethoxy)phosphoryl]oxymethoxy]amino]propyl]heptanoylamino]methylcarbamic acid
SMILESCCCCCC(C(=O)NCNC(=O)O)C(CC)N(C=O)OCOP(=O)(O)OCc1ccccc1
InChIInChI=1S/C21H34N3O9P/c1-3-5-7-12-18(20(26)22-14-23-21(27)28)19(4-2)24(15-25)31-16-33-34(29,30)32-13-17-10-8-6-9-11-17/h6,8-11,15,18-19,23H,3-5,7,12-14,16H2,1-2H3,(H,22,26)(H,27,28)(H,29,30)
InChIKeyQVIROBVTWDOZHE-UHFFFAOYSA-N
MW503.49 g/mol
LogP2.98
Rot. Bonds18

About [2-[1-[formyl-[[hydroxy(phenylmethoxy)phosphoryl]oxymethoxy]amino]propyl]heptanoylamino]methylcarbamic acid

[2-[1-[formyl-[[hydroxy(phenylmethoxy)phosphoryl]oxymethoxy]amino]propyl]heptanoylamino]methylcarbamic acid (PubChem CID 137361363) has the molecular formula C21H34N3O9P and a molecular weight of 503.49 g/mol. Its IUPAC name is [2-[1-[formyl-[[hydroxy(phenylmethoxy)phosphoryl]oxymethoxy]amino]propyl]heptanoylamino]methylcarbamic acid.

Molecular Properties

Compound Name[2-[1-[formyl-[[hydroxy(phenylmethoxy)phosphoryl]oxymethoxy]amino]propyl]heptanoylamino]methylcarbamic acid
PubChem CID137361363
Molecular FormulaC21H34N3O9P
Molecular Weight503.49 g/mol
Exact Mass503.20
IUPAC Name[2-[1-[formyl-[[hydroxy(phenylmethoxy)phosphoryl]oxymethoxy]amino]propyl]heptanoylamino]methylcarbamic acid
SMILESCCCCCC(C(=O)NCNC(=O)O)C(CC)N(C=O)OCOP(=O)(O)OCc1ccccc1
InChIInChI=1S/C21H34N3O9P/c1-3-5-7-12-18(20(26)22-14-23-21(27)28)19(4-2)24(15-25)31-16-33-34(29,30)32-13-17-10-8-6-9-11-17/h6,8-11,15,18-19,23H,3-5,7,12-14,16H2,1-2H3,(H,22,26)(H,27,28)(H,29,30)
InChIKeyQVIROBVTWDOZHE-UHFFFAOYSA-N
XLogP2.98
TPSA163.73 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.49
LogP ≤ 52.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

[[(2R)-2-[(1R)-1-[formyl-[[hydroxy(phenylmethoxy)phosphoryl]oxymethoxy]amino]propyl]heptanoyl]amino]methylcarbamic acid
CID 137361361
[[(2R)-2-[(1R)-1-[formyl(phenylmethoxy)amino]propyl]heptanoyl]amino]methylcarbamic acid
CID 122699028
dibenzyl 2-[[4-[5-[[2-[1-[formyl-[[hydroxy(phenylmethoxy)phosphoryl]oxymethoxy]amino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]-2-(2-oxo-2-phenylmethoxyethoxy)benzoyl]amino]butanedioate
CID 137361518
2-[4-[5-[[[(2R)-2-[(1R)-1-[formyl(phenylmethoxy)amino]propyl]heptanoyl]amino]methylcarbamoyl]furan-2-yl]phenyl]acetic acid
CID 122698937
4-[4-[[2-[1-[formyl(phenylmethoxy)amino]propyl]heptanoylamino]methylcarbamoyl]cyclopenta-1,3-dien-1-yl]benzoic acid
CID 144883826
[4-[[[5-[3-bis(phenylmethoxy)phosphoryl-5-ethoxyphenyl]furan-2-carbonyl]amino]methylcarbamoyl]nonan-3-yl-formylamino]oxymethyl 2,2-dimethylpropanoate
CID 137361524
[[(3R,4R)-4-[[[5-[3-ethoxy-5-[methyl(phenylmethoxy)phosphoryl]phenyl]furan-2-carbonyl]amino]methylcarbamoyl]nonan-3-yl]-formylamino]oxymethyl 2,2-dimethylpropanoate
CID 159417848
methyl 3-[5-[[2-[(1R)-1-[formyl(phenylmethoxy)amino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]-5-hydroxybenzoate
CID 118225732
2-[2-fluoro-5-[4-[[2-[1-[formyl(phenylmethoxy)amino]propyl]heptanoylamino]methylcarbamoyl]-5-methylcyclopenta-1,3-dien-1-yl]phenyl]acetic acid
CID 144883960
5-(3-ethoxy-5-hydroxyphenyl)-N-[[2-[(1R)-1-[formyl(phenylmethoxy)amino]propyl]heptanoylamino]methyl]furan-2-carboxamide
CID 122699085
methyl 3-(2-amino-2-oxoethoxy)-5-[5-[[2-[(1R)-1-[formyl(phenylmethoxy)amino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]benzoate
CID 118226058
[[2-ethoxy-4-[5-[[[(2R)-2-[(1R)-1-[formyl(phenylmethoxy)amino]propyl]heptanoyl]amino]methylcarbamoyl]furan-2-yl]benzoyl]amino]methylphosphonic acid
CID 118225933

Frequently Asked Questions

What is the IUPAC name of [2-[1-[formyl-[[hydroxy(phenylmethoxy)phosphoryl]oxymethoxy]amino]propyl]heptanoylamino]methylcarbamic acid?
The IUPAC name of [2-[1-[formyl-[[hydroxy(phenylmethoxy)phosphoryl]oxymethoxy]amino]propyl]heptanoylamino]methylcarbamic acid (CID 137361363) is [2-[1-[formyl-[[hydroxy(phenylmethoxy)phosphoryl]oxymethoxy]amino]propyl]heptanoylamino]methylcarbamic acid.
What is the SMILES notation for [2-[1-[formyl-[[hydroxy(phenylmethoxy)phosphoryl]oxymethoxy]amino]propyl]heptanoylamino]methylcarbamic acid?
The canonical SMILES for [2-[1-[formyl-[[hydroxy(phenylmethoxy)phosphoryl]oxymethoxy]amino]propyl]heptanoylamino]methylcarbamic acid is CCCCCC(C(=O)NCNC(=O)O)C(CC)N(C=O)OCOP(=O)(O)OCc1ccccc1.
What is the InChIKey of [2-[1-[formyl-[[hydroxy(phenylmethoxy)phosphoryl]oxymethoxy]amino]propyl]heptanoylamino]methylcarbamic acid?
The InChIKey is QVIROBVTWDOZHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N3O9P/c1-3-5-7-12-18(20(26)22-14-23-21(27)28)19(4-2)24(15-25)31-16-33-34(29,30)32-13-17-10-8-6-9-11-17/h6,8-11,15,18-19,23H,3-5,7,12-14,16H2,1-2H3,(H,22,26)(H,27,28)(H,29,30).
What are the key properties of [2-[1-[formyl-[[hydroxy(phenylmethoxy)phosphoryl]oxymethoxy]amino]propyl]heptanoylamino]methylcarbamic acid?
[2-[1-[formyl-[[hydroxy(phenylmethoxy)phosphoryl]oxymethoxy]amino]propyl]heptanoylamino]methylcarbamic acid has a molecular weight of 503.49 g/mol, XLogP of 2.98, 18 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-[formyl-[[hydroxy(phenylmethoxy)phosphoryl]oxymethoxy]amino]propyl]heptanoylamino]methylcarbamic acid is sourced from PubChem (CID 137361363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).