methane;methyl (3R)-2-[(3-carbamimidoylphenyl)methyl]-3-[[4-(1-oxidopyridin-1-ium-4-yl)benzoyl]amino]butanoate;hydrochloride

C26H31ClN4O4 — CID 157270777

IUPACmethane;methyl (3R)-2-[(3-carbamimidoylphenyl)methyl]-3-[[4-(1-oxidopyridin-1-ium-4-yl)benzoyl]amino]butanoate;hydrochloride
SMILESC.Cl.[H]/N=C(\N)c1cccc(CC(C(=O)OC)[C@@H](C)NC(=O)c2ccc(-c3cc[n+]([O-])cc3)cc2)c1
InChIInChI=1S/C25H26N4O4.CH4.ClH/c1-16(22(25(31)33-2)15-17-4-3-5-21(14-17)23(26)27)28-24(30)20-8-6-18(7-9-20)19-10-12-29(32)13-11-19;;/h3-14,16,22H,15H2,1-2H3,(H3,26,27)(H,28,30);1H4;1H/t16-,22?;;/m1../s1
InChIKeyUJOBLSZYIZHCDT-NMRSIFPMSA-N
MW499.01 g/mol
LogP3.48
Rot. Bonds8

About methane;methyl (3R)-2-[(3-carbamimidoylphenyl)methyl]-3-[[4-(1-oxidopyridin-1-ium-4-yl)benzoyl]amino]butanoate;hydrochloride

methane;methyl (3R)-2-[(3-carbamimidoylphenyl)methyl]-3-[[4-(1-oxidopyridin-1-ium-4-yl)benzoyl]amino]butanoate;hydrochloride (PubChem CID 157270777) has the molecular formula C26H31ClN4O4 and a molecular weight of 499.01 g/mol. Its IUPAC name is methane;methyl (3R)-2-[(3-carbamimidoylphenyl)methyl]-3-[[4-(1-oxidopyridin-1-ium-4-yl)benzoyl]amino]butanoate;hydrochloride.

Molecular Properties

Compound Namemethane;methyl (3R)-2-[(3-carbamimidoylphenyl)methyl]-3-[[4-(1-oxidopyridin-1-ium-4-yl)benzoyl]amino]butanoate;hydrochloride
PubChem CID157270777
Molecular FormulaC26H31ClN4O4
Molecular Weight499.01 g/mol
Exact Mass498.20
IUPAC Namemethane;methyl (3R)-2-[(3-carbamimidoylphenyl)methyl]-3-[[4-(1-oxidopyridin-1-ium-4-yl)benzoyl]amino]butanoate;hydrochloride
SMILESC.Cl.[H]/N=C(\N)c1cccc(CC(C(=O)OC)[C@@H](C)NC(=O)c2ccc(-c3cc[n+]([O-])cc3)cc2)c1
InChIInChI=1S/C25H26N4O4.CH4.ClH/c1-16(22(25(31)33-2)15-17-4-3-5-21(14-17)23(26)27)28-24(30)20-8-6-18(7-9-20)19-10-12-29(32)13-11-19;;/h3-14,16,22H,15H2,1-2H3,(H3,26,27)(H,28,30);1H4;1H/t16-,22?;;/m1../s1
InChIKeyUJOBLSZYIZHCDT-NMRSIFPMSA-N
XLogP3.48
TPSA132.21 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.01
LogP ≤ 53.48
H-Bond Donors ≤ 53
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': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[(3-carbamimidoylphenyl)methyl]-3-[[4-(1-methylpyridin-1-ium-4-yl)benzoyl]amino]butanoate
CID 20708050
methyl 2-[(3-carbamimidoylphenyl)methyl]-3-[[4-(1-oxidopyridin-1-ium-3-yl)benzoyl]amino]butanoate
CID 20708053
methyl 2-[(3-carbamimidoylphenyl)methyl]-3-[(4-phenylbenzoyl)amino]butanoate
CID 20708080
methyl 2-[(3-ethanimidoylphenyl)methyl]-3-[[4-(1-oxidopyridin-1-ium-3-yl)benzoyl]amino]butanoate
CID 20708174
methyl 2-[(3-carbamimidoylphenyl)methyl]-3-[[4-(1H-imidazol-5-yl)benzoyl]amino]butanoate
CID 20708047
methyl (2R)-2-[(3-carbamimidoylphenyl)methyl]-3-[[4-(1-methylpyridin-1-ium-3-yl)benzoyl]amino]-5-phenylpentanoate
CID 54166335
methyl 3-[[4-[3-(aminomethyl)phenyl]benzoyl]amino]-2-[(3-carbamimidoylphenyl)methyl]-4-hydroxybutanoate
CID 20708061
[amino-[3-[2-methoxycarbonyl-3-[(4-pyridin-4-ylbenzoyl)amino]butyl]phenyl]methylidene]azanium
CID 59383588
methyl 3-(biphenylene-2-carbonylamino)-2-[(3-ethanimidoylphenyl)methyl]butanoate
CID 20708209
methyl (E,2S,3R)-3-benzamido-2-[(3-carbamimidoylphenyl)methyl]-5-phenylpent-4-enoate
CID 10530789
methyl 3-benzamido-2-[(3-carbamimidoylphenyl)methyl]-3-naphthalen-2-ylpropanoate
CID 20708090
methyl (E,2R,3R)-3-[(4-benzylbenzoyl)amino]-2-[(3-carbamimidoylphenyl)methyl]-5-phenylpent-4-enoate
CID 10651783

Frequently Asked Questions

What is the IUPAC name of methane;methyl (3R)-2-[(3-carbamimidoylphenyl)methyl]-3-[[4-(1-oxidopyridin-1-ium-4-yl)benzoyl]amino]butanoate;hydrochloride?
The IUPAC name of methane;methyl (3R)-2-[(3-carbamimidoylphenyl)methyl]-3-[[4-(1-oxidopyridin-1-ium-4-yl)benzoyl]amino]butanoate;hydrochloride (CID 157270777) is methane;methyl (3R)-2-[(3-carbamimidoylphenyl)methyl]-3-[[4-(1-oxidopyridin-1-ium-4-yl)benzoyl]amino]butanoate;hydrochloride.
What is the SMILES notation for methane;methyl (3R)-2-[(3-carbamimidoylphenyl)methyl]-3-[[4-(1-oxidopyridin-1-ium-4-yl)benzoyl]amino]butanoate;hydrochloride?
The canonical SMILES for methane;methyl (3R)-2-[(3-carbamimidoylphenyl)methyl]-3-[[4-(1-oxidopyridin-1-ium-4-yl)benzoyl]amino]butanoate;hydrochloride is C.Cl.[H]/N=C(\N)c1cccc(CC(C(=O)OC)[C@@H](C)NC(=O)c2ccc(-c3cc[n+]([O-])cc3)cc2)c1.
What is the InChIKey of methane;methyl (3R)-2-[(3-carbamimidoylphenyl)methyl]-3-[[4-(1-oxidopyridin-1-ium-4-yl)benzoyl]amino]butanoate;hydrochloride?
The InChIKey is UJOBLSZYIZHCDT-NMRSIFPMSA-N. The full InChI is InChI=1S/C25H26N4O4.CH4.ClH/c1-16(22(25(31)33-2)15-17-4-3-5-21(14-17)23(26)27)28-24(30)20-8-6-18(7-9-20)19-10-12-29(32)13-11-19;;/h3-14,16,22H,15H2,1-2H3,(H3,26,27)(H,28,30);1H4;1H/t16-,22?;;/m1../s1.
What are the key properties of methane;methyl (3R)-2-[(3-carbamimidoylphenyl)methyl]-3-[[4-(1-oxidopyridin-1-ium-4-yl)benzoyl]amino]butanoate;hydrochloride?
methane;methyl (3R)-2-[(3-carbamimidoylphenyl)methyl]-3-[[4-(1-oxidopyridin-1-ium-4-yl)benzoyl]amino]butanoate;hydrochloride has a molecular weight of 499.01 g/mol, XLogP of 3.48, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methane;methyl (3R)-2-[(3-carbamimidoylphenyl)methyl]-3-[[4-(1-oxidopyridin-1-ium-4-yl)benzoyl]amino]butanoate;hydrochloride is sourced from PubChem (CID 157270777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).