(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]acetic acid

C36H39N5O7S — CID 69097970

IUPAC(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]acetic acid
SMILESCc1c(C)c(S(=O)(=O)N=C(N)Nc2cccc([C@H](NC(=O)c3cccn(Cc4ccccc4)c3=O)C(=O)O)c2)c(C)c2c1OC(C)(C)CC2
InChIInChI=1S/C36H39N5O7S/c1-21-22(2)31(23(3)27-16-17-36(4,5)48-30(21)27)49(46,47)40-35(37)38-26-14-9-13-25(19-26)29(34(44)45)39-32(42)28-15-10-18-41(33(28)43)20-24-11-7-6-8-12-24/h6-15,18-19,29H,16-17,20H2,1-5H3,(H,39,42)(H,44,45)(H3,37,38,40)/t29-/m0/s1
InChIKeyDDMGRCWTOZMPPE-LJAQVGFWSA-N
MW685.80 g/mol
LogP4.60
Rot. Bonds9

About (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]acetic acid

(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]acetic acid (PubChem CID 69097970) has the molecular formula C36H39N5O7S and a molecular weight of 685.80 g/mol. Its IUPAC name is (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]acetic acid.

Molecular Properties

Compound Name(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]acetic acid
PubChem CID69097970
Molecular FormulaC36H39N5O7S
Molecular Weight685.80 g/mol
Exact Mass685.26
IUPAC Name(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]acetic acid
SMILESCc1c(C)c(S(=O)(=O)N=C(N)Nc2cccc([C@H](NC(=O)c3cccn(Cc4ccccc4)c3=O)C(=O)O)c2)c(C)c2c1OC(C)(C)CC2
InChIInChI=1S/C36H39N5O7S/c1-21-22(2)31(23(3)27-16-17-36(4,5)48-30(21)27)49(46,47)40-35(37)38-26-14-9-13-25(19-26)29(34(44)45)39-32(42)28-15-10-18-41(33(28)43)20-24-11-7-6-8-12-24/h6-15,18-19,29H,16-17,20H2,1-5H3,(H,39,42)(H,44,45)(H3,37,38,40)/t29-/m0/s1
InChIKeyDDMGRCWTOZMPPE-LJAQVGFWSA-N
XLogP4.60
TPSA182.18 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500685.80
LogP ≤ 54.60
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'}

Analyze (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]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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]acetic acid?
The IUPAC name of (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]acetic acid (CID 69097970) is (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]acetic acid.
What is the SMILES notation for (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]acetic acid?
The canonical SMILES for (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]acetic acid is Cc1c(C)c(S(=O)(=O)N=C(N)Nc2cccc([C@H](NC(=O)c3cccn(Cc4ccccc4)c3=O)C(=O)O)c2)c(C)c2c1OC(C)(C)CC2.
What is the InChIKey of (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]acetic acid?
The InChIKey is DDMGRCWTOZMPPE-LJAQVGFWSA-N. The full InChI is InChI=1S/C36H39N5O7S/c1-21-22(2)31(23(3)27-16-17-36(4,5)48-30(21)27)49(46,47)40-35(37)38-26-14-9-13-25(19-26)29(34(44)45)39-32(42)28-15-10-18-41(33(28)43)20-24-11-7-6-8-12-24/h6-15,18-19,29H,16-17,20H2,1-5H3,(H,39,42)(H,44,45)(H3,37,38,40)/t29-/m0/s1.
What are the key properties of (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]acetic acid?
(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]acetic acid has a molecular weight of 685.80 g/mol, XLogP of 4.60, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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]acetic acid is sourced from PubChem (CID 69097970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).