methyl (2S)-2-[(1-benzyl-2-oxopyridine-3-carbonyl)amino]-2-[3-[[N'-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonyl]carbamimidoyl]amino]phenyl]acetate

C37H41N5O7S — CID 86622139

IUPACmethyl (2S)-2-[(1-benzyl-2-oxopyridine-3-carbonyl)amino]-2-[3-[[N'-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonyl]carbamimidoyl]amino]phenyl]acetate
SMILESCOC(=O)[C@@H](NC(=O)c1cccn(Cc2ccccc2)c1=O)c1cccc(NC(N)=NS(=O)(=O)c2c(C)c(C)c3c(c2C)CCC(C)(C)O3)c1
InChIInChI=1S/C37H41N5O7S/c1-22-23(2)32(24(3)28-17-18-37(4,5)49-31(22)28)50(46,47)41-36(38)39-27-15-10-14-26(20-27)30(35(45)48-6)40-33(43)29-16-11-19-42(34(29)44)21-25-12-8-7-9-13-25/h7-16,19-20,30H,17-18,21H2,1-6H3,(H,40,43)(H3,38,39,41)/t30-/m0/s1
InChIKeyPNOIAHDAEPCJGV-PMERELPUSA-N
MW699.83 g/mol
LogP4.69
Rot. Bonds9

About methyl (2S)-2-[(1-benzyl-2-oxopyridine-3-carbonyl)amino]-2-[3-[[N'-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonyl]carbamimidoyl]amino]phenyl]acetate

methyl (2S)-2-[(1-benzyl-2-oxopyridine-3-carbonyl)amino]-2-[3-[[N'-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonyl]carbamimidoyl]amino]phenyl]acetate (PubChem CID 86622139) has the molecular formula C37H41N5O7S and a molecular weight of 699.83 g/mol. Its IUPAC name is methyl (2S)-2-[(1-benzyl-2-oxopyridine-3-carbonyl)amino]-2-[3-[[N'-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonyl]carbamimidoyl]amino]phenyl]acetate.

Molecular Properties

Compound Namemethyl (2S)-2-[(1-benzyl-2-oxopyridine-3-carbonyl)amino]-2-[3-[[N'-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonyl]carbamimidoyl]amino]phenyl]acetate
PubChem CID86622139
Molecular FormulaC37H41N5O7S
Molecular Weight699.83 g/mol
Exact Mass699.27
IUPAC Namemethyl (2S)-2-[(1-benzyl-2-oxopyridine-3-carbonyl)amino]-2-[3-[[N'-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonyl]carbamimidoyl]amino]phenyl]acetate
SMILESCOC(=O)[C@@H](NC(=O)c1cccn(Cc2ccccc2)c1=O)c1cccc(NC(N)=NS(=O)(=O)c2c(C)c(C)c3c(c2C)CCC(C)(C)O3)c1
InChIInChI=1S/C37H41N5O7S/c1-22-23(2)32(24(3)28-17-18-37(4,5)49-31(22)28)50(46,47)41-36(38)39-27-15-10-14-26(20-27)30(35(45)48-6)40-33(43)29-16-11-19-42(34(29)44)21-25-12-8-7-9-13-25/h7-16,19-20,30H,17-18,21H2,1-6H3,(H,40,43)(H3,38,39,41)/t30-/m0/s1
InChIKeyPNOIAHDAEPCJGV-PMERELPUSA-N
XLogP4.69
TPSA171.18 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500699.83
LogP ≤ 54.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl (2S)-2-[(1-benzyl-2-oxopyridine-3-carbonyl)amino]-2-[3-[[N'-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonyl]carbamimidoyl]amino]phenyl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(1-benzyl-2-oxopyridine-3-carbonyl)amino]-2-[3-[[N'-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonyl]carbamimidoyl]amino]phenyl]acetate?
The IUPAC name of methyl (2S)-2-[(1-benzyl-2-oxopyridine-3-carbonyl)amino]-2-[3-[[N'-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonyl]carbamimidoyl]amino]phenyl]acetate (CID 86622139) is methyl (2S)-2-[(1-benzyl-2-oxopyridine-3-carbonyl)amino]-2-[3-[[N'-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonyl]carbamimidoyl]amino]phenyl]acetate.
What is the SMILES notation for methyl (2S)-2-[(1-benzyl-2-oxopyridine-3-carbonyl)amino]-2-[3-[[N'-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonyl]carbamimidoyl]amino]phenyl]acetate?
The canonical SMILES for methyl (2S)-2-[(1-benzyl-2-oxopyridine-3-carbonyl)amino]-2-[3-[[N'-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonyl]carbamimidoyl]amino]phenyl]acetate is COC(=O)[C@@H](NC(=O)c1cccn(Cc2ccccc2)c1=O)c1cccc(NC(N)=NS(=O)(=O)c2c(C)c(C)c3c(c2C)CCC(C)(C)O3)c1.
What is the InChIKey of methyl (2S)-2-[(1-benzyl-2-oxopyridine-3-carbonyl)amino]-2-[3-[[N'-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonyl]carbamimidoyl]amino]phenyl]acetate?
The InChIKey is PNOIAHDAEPCJGV-PMERELPUSA-N. The full InChI is InChI=1S/C37H41N5O7S/c1-22-23(2)32(24(3)28-17-18-37(4,5)49-31(22)28)50(46,47)41-36(38)39-27-15-10-14-26(20-27)30(35(45)48-6)40-33(43)29-16-11-19-42(34(29)44)21-25-12-8-7-9-13-25/h7-16,19-20,30H,17-18,21H2,1-6H3,(H,40,43)(H3,38,39,41)/t30-/m0/s1.
What are the key properties of methyl (2S)-2-[(1-benzyl-2-oxopyridine-3-carbonyl)amino]-2-[3-[[N'-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonyl]carbamimidoyl]amino]phenyl]acetate?
methyl (2S)-2-[(1-benzyl-2-oxopyridine-3-carbonyl)amino]-2-[3-[[N'-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonyl]carbamimidoyl]amino]phenyl]acetate has a molecular weight of 699.83 g/mol, XLogP of 4.69, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(1-benzyl-2-oxopyridine-3-carbonyl)amino]-2-[3-[[N'-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonyl]carbamimidoyl]amino]phenyl]acetate is sourced from PubChem (CID 86622139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).