2-[5-[(benzylsulfamoylamino)methyl]-6-oxo-2-phenylpyrimidin-1-yl]-N-(3,4-dioxo-1-phenyl-7-pyridin-2-yloxyheptan-2-yl)acetamide

C38H38N6O7S — CID 18366646

IUPAC2-[5-[(benzylsulfamoylamino)methyl]-6-oxo-2-phenylpyrimidin-1-yl]-N-(3,4-dioxo-1-phenyl-7-pyridin-2-yloxyheptan-2-yl)acetamide
SMILESO=C(Cn1c(-c2ccccc2)ncc(CNS(=O)(=O)NCc2ccccc2)c1=O)NC(Cc1ccccc1)C(=O)C(=O)CCCOc1ccccn1
InChIInChI=1S/C38H38N6O7S/c45-33(19-12-22-51-35-20-10-11-21-39-35)36(47)32(23-28-13-4-1-5-14-28)43-34(46)27-44-37(30-17-8-3-9-18-30)40-25-31(38(44)48)26-42-52(49,50)41-24-29-15-6-2-7-16-29/h1-11,13-18,20-21,25,32,41-42H,12,19,22-24,26-27H2,(H,43,46)
InChIKeySEQCUDVSPWKBAH-UHFFFAOYSA-N
MW722.82 g/mol
LogP3.15
Rot. Bonds19

About 2-[5-[(benzylsulfamoylamino)methyl]-6-oxo-2-phenylpyrimidin-1-yl]-N-(3,4-dioxo-1-phenyl-7-pyridin-2-yloxyheptan-2-yl)acetamide

2-[5-[(benzylsulfamoylamino)methyl]-6-oxo-2-phenylpyrimidin-1-yl]-N-(3,4-dioxo-1-phenyl-7-pyridin-2-yloxyheptan-2-yl)acetamide (PubChem CID 18366646) has the molecular formula C38H38N6O7S and a molecular weight of 722.82 g/mol. Its IUPAC name is 2-[5-[(benzylsulfamoylamino)methyl]-6-oxo-2-phenylpyrimidin-1-yl]-N-(3,4-dioxo-1-phenyl-7-pyridin-2-yloxyheptan-2-yl)acetamide.

Molecular Properties

Compound Name2-[5-[(benzylsulfamoylamino)methyl]-6-oxo-2-phenylpyrimidin-1-yl]-N-(3,4-dioxo-1-phenyl-7-pyridin-2-yloxyheptan-2-yl)acetamide
PubChem CID18366646
Molecular FormulaC38H38N6O7S
Molecular Weight722.82 g/mol
Exact Mass722.25
IUPAC Name2-[5-[(benzylsulfamoylamino)methyl]-6-oxo-2-phenylpyrimidin-1-yl]-N-(3,4-dioxo-1-phenyl-7-pyridin-2-yloxyheptan-2-yl)acetamide
SMILESO=C(Cn1c(-c2ccccc2)ncc(CNS(=O)(=O)NCc2ccccc2)c1=O)NC(Cc1ccccc1)C(=O)C(=O)CCCOc1ccccn1
InChIInChI=1S/C38H38N6O7S/c45-33(19-12-22-51-35-20-10-11-21-39-35)36(47)32(23-28-13-4-1-5-14-28)43-34(46)27-44-37(30-17-8-3-9-18-30)40-25-31(38(44)48)26-42-52(49,50)41-24-29-15-6-2-7-16-29/h1-11,13-18,20-21,25,32,41-42H,12,19,22-24,26-27H2,(H,43,46)
InChIKeySEQCUDVSPWKBAH-UHFFFAOYSA-N
XLogP3.15
TPSA178.45 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds19
Heavy Atoms52
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500722.82
LogP ≤ 53.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

2-(5-amino-6-oxo-2-phenylpyrimidin-1-yl)-N-(4-chloro-3-oxo-1-phenylbutan-2-yl)acetamide;hydrochloride
CID 23073095
benzyl N-[1-[2-[[5-(benzylamino)-4,4-difluoro-3,5-dioxo-1-phenylpentan-2-yl]amino]-2-oxoethyl]-6-oxo-2-phenylpyrimidin-5-yl]carbamate
CID 10652253
2-[5-(methoxymethyl)-6-oxo-2-phenylpyrimidin-1-yl]acetic acid
CID 18366637
(2S)-3-phenyl-2-[[2-(pyridin-2-ylmethylamino)acetyl]amino]propanoic acid
CID 68875961
(2S)-N-[1-[2-(1,3-diphenylpropan-2-ylamino)-2-oxoethyl]-2-(4-fluorophenyl)-6-oxopyrimidin-5-yl]-2-(methylamino)propanamide
CID 25109803
4-(1-benzyl-3-methyl-2,4-dioxo-5H-pyrrolo[3,2-d]pyrimidin-6-yl)-N-(2-pyridin-2-yloxyethyl)benzenesulfonamide
CID 68894647
2-[[2-(5-acetamido-6-oxo-2-phenylpyrimidin-1-yl)acetyl]amino]-3-methylbutanoic acid
CID 23139554
methyl (2R)-2-[[2-(3-methyl-2-oxoquinoxalin-1-yl)acetyl]amino]-3-phenylpropanoate
CID 11222698
4-[[2-[5-amino-2-(4-aminophenyl)-6-oxopyrimidin-1-yl]acetyl]amino]-N-[2-(diethylamino)-2-oxoethyl]-2,2-difluoro-3-oxo-5-phenylpentanamide
CID 139926225
methyl N-[6-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-2-phenylpyrimidin-5-yl]-N-pyridin-2-ylcarbamate
CID 67883819
tert-butyl (2S)-3-phenyl-2-[[2-(pyridin-2-ylmethylamino)acetyl]amino]propanoate
CID 68875721
(3R)-2-oxo-3-[(2-phenoxyacetyl)amino]-4-phenyl-N-(pyridin-2-ylmethyl)butanamide
CID 177371631

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(benzylsulfamoylamino)methyl]-6-oxo-2-phenylpyrimidin-1-yl]-N-(3,4-dioxo-1-phenyl-7-pyridin-2-yloxyheptan-2-yl)acetamide?
The IUPAC name of 2-[5-[(benzylsulfamoylamino)methyl]-6-oxo-2-phenylpyrimidin-1-yl]-N-(3,4-dioxo-1-phenyl-7-pyridin-2-yloxyheptan-2-yl)acetamide (CID 18366646) is 2-[5-[(benzylsulfamoylamino)methyl]-6-oxo-2-phenylpyrimidin-1-yl]-N-(3,4-dioxo-1-phenyl-7-pyridin-2-yloxyheptan-2-yl)acetamide.
What is the SMILES notation for 2-[5-[(benzylsulfamoylamino)methyl]-6-oxo-2-phenylpyrimidin-1-yl]-N-(3,4-dioxo-1-phenyl-7-pyridin-2-yloxyheptan-2-yl)acetamide?
The canonical SMILES for 2-[5-[(benzylsulfamoylamino)methyl]-6-oxo-2-phenylpyrimidin-1-yl]-N-(3,4-dioxo-1-phenyl-7-pyridin-2-yloxyheptan-2-yl)acetamide is O=C(Cn1c(-c2ccccc2)ncc(CNS(=O)(=O)NCc2ccccc2)c1=O)NC(Cc1ccccc1)C(=O)C(=O)CCCOc1ccccn1.
What is the InChIKey of 2-[5-[(benzylsulfamoylamino)methyl]-6-oxo-2-phenylpyrimidin-1-yl]-N-(3,4-dioxo-1-phenyl-7-pyridin-2-yloxyheptan-2-yl)acetamide?
The InChIKey is SEQCUDVSPWKBAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H38N6O7S/c45-33(19-12-22-51-35-20-10-11-21-39-35)36(47)32(23-28-13-4-1-5-14-28)43-34(46)27-44-37(30-17-8-3-9-18-30)40-25-31(38(44)48)26-42-52(49,50)41-24-29-15-6-2-7-16-29/h1-11,13-18,20-21,25,32,41-42H,12,19,22-24,26-27H2,(H,43,46).
What are the key properties of 2-[5-[(benzylsulfamoylamino)methyl]-6-oxo-2-phenylpyrimidin-1-yl]-N-(3,4-dioxo-1-phenyl-7-pyridin-2-yloxyheptan-2-yl)acetamide?
2-[5-[(benzylsulfamoylamino)methyl]-6-oxo-2-phenylpyrimidin-1-yl]-N-(3,4-dioxo-1-phenyl-7-pyridin-2-yloxyheptan-2-yl)acetamide has a molecular weight of 722.82 g/mol, XLogP of 3.15, 19 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(benzylsulfamoylamino)methyl]-6-oxo-2-phenylpyrimidin-1-yl]-N-(3,4-dioxo-1-phenyl-7-pyridin-2-yloxyheptan-2-yl)acetamide is sourced from PubChem (CID 18366646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).