methyl 2-[3-[5-[[[2-butyl-1-[(1R)-1-[formyl(phenylmethoxy)amino]propyl]cyclopropanecarbonyl]amino]methylcarbamoyl]furan-2-yl]-5-dimethoxyphosphorylphenoxy]acetate

C36H46N3O11P — CID 163516624

IUPACmethyl 2-[3-[5-[[[2-butyl-1-[(1R)-1-[formyl(phenylmethoxy)amino]propyl]cyclopropanecarbonyl]amino]methylcarbamoyl]furan-2-yl]-5-dimethoxyphosphorylphenoxy]acetate
SMILESCCCCC1CC1(C(=O)NCNC(=O)c1ccc(-c2cc(OCC(=O)OC)cc(P(=O)(OC)OC)c2)o1)C(CC)N(C=O)OCc1ccccc1
InChIInChI=1S/C36H46N3O11P/c1-6-8-14-27-20-36(27,32(7-2)39(24-40)49-21-25-12-10-9-11-13-25)35(43)38-23-37-34(42)31-16-15-30(50-31)26-17-28(48-22-33(41)45-3)19-29(18-26)51(44,46-4)47-5/h9-13,15-19,24,27,32H,6-8,14,20-23H2,1-5H3,(H,37,42)(H,38,43)
InChIKeyDHHKSGRSFMVWJI-UHFFFAOYSA-N
MW727.75 g/mol
LogP4.98
Rot. Bonds21

About methyl 2-[3-[5-[[[2-butyl-1-[(1R)-1-[formyl(phenylmethoxy)amino]propyl]cyclopropanecarbonyl]amino]methylcarbamoyl]furan-2-yl]-5-dimethoxyphosphorylphenoxy]acetate

methyl 2-[3-[5-[[[2-butyl-1-[(1R)-1-[formyl(phenylmethoxy)amino]propyl]cyclopropanecarbonyl]amino]methylcarbamoyl]furan-2-yl]-5-dimethoxyphosphorylphenoxy]acetate (PubChem CID 163516624) has the molecular formula C36H46N3O11P and a molecular weight of 727.75 g/mol. Its IUPAC name is methyl 2-[3-[5-[[[2-butyl-1-[(1R)-1-[formyl(phenylmethoxy)amino]propyl]cyclopropanecarbonyl]amino]methylcarbamoyl]furan-2-yl]-5-dimethoxyphosphorylphenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[3-[5-[[[2-butyl-1-[(1R)-1-[formyl(phenylmethoxy)amino]propyl]cyclopropanecarbonyl]amino]methylcarbamoyl]furan-2-yl]-5-dimethoxyphosphorylphenoxy]acetate
PubChem CID163516624
Molecular FormulaC36H46N3O11P
Molecular Weight727.75 g/mol
Exact Mass727.29
IUPAC Namemethyl 2-[3-[5-[[[2-butyl-1-[(1R)-1-[formyl(phenylmethoxy)amino]propyl]cyclopropanecarbonyl]amino]methylcarbamoyl]furan-2-yl]-5-dimethoxyphosphorylphenoxy]acetate
SMILESCCCCC1CC1(C(=O)NCNC(=O)c1ccc(-c2cc(OCC(=O)OC)cc(P(=O)(OC)OC)c2)o1)C(CC)N(C=O)OCc1ccccc1
InChIInChI=1S/C36H46N3O11P/c1-6-8-14-27-20-36(27,32(7-2)39(24-40)49-21-25-12-10-9-11-13-25)35(43)38-23-37-34(42)31-16-15-30(50-31)26-17-28(48-22-33(41)45-3)19-29(18-26)51(44,46-4)47-5/h9-13,15-19,24,27,32H,6-8,14,20-23H2,1-5H3,(H,37,42)(H,38,43)
InChIKeyDHHKSGRSFMVWJI-UHFFFAOYSA-N
XLogP4.98
TPSA171.94 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds21
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500727.75
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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'}

Analyze methyl 2-[3-[5-[[[2-butyl-1-[(1R)-1-[formyl(phenylmethoxy)amino]propyl]cyclopropanecarbonyl]amino]methylcarbamoyl]furan-2-yl]-5-dimethoxyphosphorylphenoxy]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[5-[[[2-butyl-1-[(1R)-1-[formyl(phenylmethoxy)amino]propyl]cyclopropanecarbonyl]amino]methylcarbamoyl]furan-2-yl]-5-dimethoxyphosphorylphenoxy]acetate?
The IUPAC name of methyl 2-[3-[5-[[[2-butyl-1-[(1R)-1-[formyl(phenylmethoxy)amino]propyl]cyclopropanecarbonyl]amino]methylcarbamoyl]furan-2-yl]-5-dimethoxyphosphorylphenoxy]acetate (CID 163516624) is methyl 2-[3-[5-[[[2-butyl-1-[(1R)-1-[formyl(phenylmethoxy)amino]propyl]cyclopropanecarbonyl]amino]methylcarbamoyl]furan-2-yl]-5-dimethoxyphosphorylphenoxy]acetate.
What is the SMILES notation for methyl 2-[3-[5-[[[2-butyl-1-[(1R)-1-[formyl(phenylmethoxy)amino]propyl]cyclopropanecarbonyl]amino]methylcarbamoyl]furan-2-yl]-5-dimethoxyphosphorylphenoxy]acetate?
The canonical SMILES for methyl 2-[3-[5-[[[2-butyl-1-[(1R)-1-[formyl(phenylmethoxy)amino]propyl]cyclopropanecarbonyl]amino]methylcarbamoyl]furan-2-yl]-5-dimethoxyphosphorylphenoxy]acetate is CCCCC1CC1(C(=O)NCNC(=O)c1ccc(-c2cc(OCC(=O)OC)cc(P(=O)(OC)OC)c2)o1)C(CC)N(C=O)OCc1ccccc1.
What is the InChIKey of methyl 2-[3-[5-[[[2-butyl-1-[(1R)-1-[formyl(phenylmethoxy)amino]propyl]cyclopropanecarbonyl]amino]methylcarbamoyl]furan-2-yl]-5-dimethoxyphosphorylphenoxy]acetate?
The InChIKey is DHHKSGRSFMVWJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H46N3O11P/c1-6-8-14-27-20-36(27,32(7-2)39(24-40)49-21-25-12-10-9-11-13-25)35(43)38-23-37-34(42)31-16-15-30(50-31)26-17-28(48-22-33(41)45-3)19-29(18-26)51(44,46-4)47-5/h9-13,15-19,24,27,32H,6-8,14,20-23H2,1-5H3,(H,37,42)(H,38,43).
What are the key properties of methyl 2-[3-[5-[[[2-butyl-1-[(1R)-1-[formyl(phenylmethoxy)amino]propyl]cyclopropanecarbonyl]amino]methylcarbamoyl]furan-2-yl]-5-dimethoxyphosphorylphenoxy]acetate?
methyl 2-[3-[5-[[[2-butyl-1-[(1R)-1-[formyl(phenylmethoxy)amino]propyl]cyclopropanecarbonyl]amino]methylcarbamoyl]furan-2-yl]-5-dimethoxyphosphorylphenoxy]acetate has a molecular weight of 727.75 g/mol, XLogP of 4.98, 21 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[5-[[[2-butyl-1-[(1R)-1-[formyl(phenylmethoxy)amino]propyl]cyclopropanecarbonyl]amino]methylcarbamoyl]furan-2-yl]-5-dimethoxyphosphorylphenoxy]acetate is sourced from PubChem (CID 163516624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).