(6-carbamimidoylnaphthalen-2-yl) 4-(phenylmethoxycarbonylaminomethyl)benzoate;methanesulfonic acid

C28H27N3O7S — CID 13176888

IUPAC(6-carbamimidoylnaphthalen-2-yl) 4-(phenylmethoxycarbonylaminomethyl)benzoate;methanesulfonic acid
SMILESCS(=O)(=O)O.[H]/N=C(\N)c1ccc2cc(OC(=O)c3ccc(CNC(=O)OCc4ccccc4)cc3)ccc2c1
InChIInChI=1S/C27H23N3O4.CH4O3S/c28-25(29)23-11-10-22-15-24(13-12-21(22)14-23)34-26(31)20-8-6-18(7-9-20)16-30-27(32)33-17-19-4-2-1-3-5-19;1-5(2,3)4/h1-15H,16-17H2,(H3,28,29)(H,30,32);1H3,(H,2,3,4)
InChIKeyHXUDEVPQUIGGMR-UHFFFAOYSA-N
MW549.61 g/mol
LogP4.27
Rot. Bonds7

About (6-carbamimidoylnaphthalen-2-yl) 4-(phenylmethoxycarbonylaminomethyl)benzoate;methanesulfonic acid

(6-carbamimidoylnaphthalen-2-yl) 4-(phenylmethoxycarbonylaminomethyl)benzoate;methanesulfonic acid (PubChem CID 13176888) has the molecular formula C28H27N3O7S and a molecular weight of 549.61 g/mol. Its IUPAC name is (6-carbamimidoylnaphthalen-2-yl) 4-(phenylmethoxycarbonylaminomethyl)benzoate;methanesulfonic acid.

Molecular Properties

Compound Name(6-carbamimidoylnaphthalen-2-yl) 4-(phenylmethoxycarbonylaminomethyl)benzoate;methanesulfonic acid
PubChem CID13176888
Molecular FormulaC28H27N3O7S
Molecular Weight549.61 g/mol
Exact Mass549.16
IUPAC Name(6-carbamimidoylnaphthalen-2-yl) 4-(phenylmethoxycarbonylaminomethyl)benzoate;methanesulfonic acid
SMILESCS(=O)(=O)O.[H]/N=C(\N)c1ccc2cc(OC(=O)c3ccc(CNC(=O)OCc4ccccc4)cc3)ccc2c1
InChIInChI=1S/C27H23N3O4.CH4O3S/c28-25(29)23-11-10-22-15-24(13-12-21(22)14-23)34-26(31)20-8-6-18(7-9-20)16-30-27(32)33-17-19-4-2-1-3-5-19;1-5(2,3)4/h1-15H,16-17H2,(H3,28,29)(H,30,32);1H3,(H,2,3,4)
InChIKeyHXUDEVPQUIGGMR-UHFFFAOYSA-N
XLogP4.27
TPSA168.87 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.61
LogP ≤ 54.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

(6-carbamimidoylnaphthalen-2-yl) 4-(phenylmethoxycarbonylaminomethyl)benzoate
CID 13176887
(6-carbamimidoylnaphthalen-2-yl) 2-methylbenzoate;methanesulfonic acid
CID 13176853
4-[[5-(6-carbamimidoylnaphthalen-2-yl)oxycarbonylfuran-2-yl]methylamino]-4-oxobutanoic acid;methanesulfonic acid
CID 22398800
(6-carbamimidoylnaphthalen-2-yl) 4-aminobenzoate
CID 13176884
naphthalen-2-yl 4-(acetamidomethyl)benzoate
CID 43030693
4-(phenylmethoxycarbonylaminomethyl)benzoic acid
CID 1479997
(6-carbamimidoylnaphthalen-2-yl) 5-[[[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]acetyl]amino]methyl]furan-2-carboxylate
CID 22398771
(6-carbamimidoylnaphthalen-2-yl) 4-[2-[[(2R,5S)-9-amino-2-(4-aminobutyl)-5-[[(2R)-6-amino-2-(2-oxo-2-phenylmethoxyethyl)hexanoyl]amino]-4-oxononanoyl]amino]ethoxy]benzoate
CID 159886087
(6-carbamimidoylnaphthalen-2-yl) 4-(diaminomethylideneamino)benzoate
CID 90435507
(6-carbamimidoylnaphthalen-2-yl) 4-(aminomethyl)cyclohexane-1-carboxylate;methanesulfonic acid
CID 13146265
benzyl N-[[4-(methylcarbamoyl)phenyl]methyl]carbamate
CID 1480002
(6-carbamimidoylnaphthalen-2-yl) methanesulfonate
CID 13050560

Frequently Asked Questions

What is the IUPAC name of (6-carbamimidoylnaphthalen-2-yl) 4-(phenylmethoxycarbonylaminomethyl)benzoate;methanesulfonic acid?
The IUPAC name of (6-carbamimidoylnaphthalen-2-yl) 4-(phenylmethoxycarbonylaminomethyl)benzoate;methanesulfonic acid (CID 13176888) is (6-carbamimidoylnaphthalen-2-yl) 4-(phenylmethoxycarbonylaminomethyl)benzoate;methanesulfonic acid.
What is the SMILES notation for (6-carbamimidoylnaphthalen-2-yl) 4-(phenylmethoxycarbonylaminomethyl)benzoate;methanesulfonic acid?
The canonical SMILES for (6-carbamimidoylnaphthalen-2-yl) 4-(phenylmethoxycarbonylaminomethyl)benzoate;methanesulfonic acid is CS(=O)(=O)O.[H]/N=C(\N)c1ccc2cc(OC(=O)c3ccc(CNC(=O)OCc4ccccc4)cc3)ccc2c1.
What is the InChIKey of (6-carbamimidoylnaphthalen-2-yl) 4-(phenylmethoxycarbonylaminomethyl)benzoate;methanesulfonic acid?
The InChIKey is HXUDEVPQUIGGMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N3O4.CH4O3S/c28-25(29)23-11-10-22-15-24(13-12-21(22)14-23)34-26(31)20-8-6-18(7-9-20)16-30-27(32)33-17-19-4-2-1-3-5-19;1-5(2,3)4/h1-15H,16-17H2,(H3,28,29)(H,30,32);1H3,(H,2,3,4).
What are the key properties of (6-carbamimidoylnaphthalen-2-yl) 4-(phenylmethoxycarbonylaminomethyl)benzoate;methanesulfonic acid?
(6-carbamimidoylnaphthalen-2-yl) 4-(phenylmethoxycarbonylaminomethyl)benzoate;methanesulfonic acid has a molecular weight of 549.61 g/mol, XLogP of 4.27, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6-carbamimidoylnaphthalen-2-yl) 4-(phenylmethoxycarbonylaminomethyl)benzoate;methanesulfonic acid is sourced from PubChem (CID 13176888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).