1-[3-tert-butyl-5-[[4-[[2-carboxybutyl(sulfinato)amino]methyl]phenyl]carbamoyl]-4-methoxyphenyl]-2,4-dioxo-1,3-diazinane

C28H35N4O8S- — CID 90106041

IUPAC1-[3-tert-butyl-5-[[4-[[2-carboxybutyl(sulfinato)amino]methyl]phenyl]carbamoyl]-4-methoxyphenyl]-2,4-dioxo-1,3-diazinane
SMILESCCC(CN(Cc1ccc(NC(=O)c2cc(N3CCC(=O)NC3=O)cc(C(C)(C)C)c2OC)cc1)S(=O)[O-])C(=O)O
InChIInChI=1S/C28H36N4O8S/c1-6-18(26(35)36)16-31(41(38)39)15-17-7-9-19(10-8-17)29-25(34)21-13-20(32-12-11-23(33)30-27(32)37)14-22(24(21)40-5)28(2,3)4/h7-10,13-14,18H,6,11-12,15-16H2,1-5H3,(H,29,34)(H,35,36)(H,38,39)(H,30,33,37)/p-1
InChIKeyZWGITMHGKPKCIF-UHFFFAOYSA-M
MW587.68 g/mol
LogP3.40
Rot. Bonds11

About 1-[3-tert-butyl-5-[[4-[[2-carboxybutyl(sulfinato)amino]methyl]phenyl]carbamoyl]-4-methoxyphenyl]-2,4-dioxo-1,3-diazinane

1-[3-tert-butyl-5-[[4-[[2-carboxybutyl(sulfinato)amino]methyl]phenyl]carbamoyl]-4-methoxyphenyl]-2,4-dioxo-1,3-diazinane (PubChem CID 90106041) has the molecular formula C28H35N4O8S- and a molecular weight of 587.68 g/mol. Its IUPAC name is 1-[3-tert-butyl-5-[[4-[[2-carboxybutyl(sulfinato)amino]methyl]phenyl]carbamoyl]-4-methoxyphenyl]-2,4-dioxo-1,3-diazinane.

Molecular Properties

Compound Name1-[3-tert-butyl-5-[[4-[[2-carboxybutyl(sulfinato)amino]methyl]phenyl]carbamoyl]-4-methoxyphenyl]-2,4-dioxo-1,3-diazinane
PubChem CID90106041
Molecular FormulaC28H35N4O8S-
Molecular Weight587.68 g/mol
Exact Mass587.22
IUPAC Name1-[3-tert-butyl-5-[[4-[[2-carboxybutyl(sulfinato)amino]methyl]phenyl]carbamoyl]-4-methoxyphenyl]-2,4-dioxo-1,3-diazinane
SMILESCCC(CN(Cc1ccc(NC(=O)c2cc(N3CCC(=O)NC3=O)cc(C(C)(C)C)c2OC)cc1)S(=O)[O-])C(=O)O
InChIInChI=1S/C28H36N4O8S/c1-6-18(26(35)36)16-31(41(38)39)15-17-7-9-19(10-8-17)29-25(34)21-13-20(32-12-11-23(33)30-27(32)37)14-22(24(21)40-5)28(2,3)4/h7-10,13-14,18H,6,11-12,15-16H2,1-5H3,(H,29,34)(H,35,36)(H,38,39)(H,30,33,37)/p-1
InChIKeyZWGITMHGKPKCIF-UHFFFAOYSA-M
XLogP3.40
TPSA168.41 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500587.68
LogP ≤ 53.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-[3-tert-butyl-5-[[4-[[2-carboxybutyl(sulfinato)amino]methyl]phenyl]carbamoyl]-4-methoxyphenyl]-2,4-dioxo-1,3-diazinane with MolForge

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Related Compounds

[4-[[3-tert-butyl-5-(2,4-dioxo-1,3-diazinan-1-yl)-2-methoxybenzoyl]amino]phenyl]carbamic acid
CID 123664379
ethyl 3-[4-[[3-tert-butyl-5-(2,4-dioxo-1,3-diazinan-1-yl)-2-methoxybenzoyl]amino]phenyl]-3-oxopropanoate
CID 67066418
methyl N-[4-[[3-tert-butyl-5-(2,4-dioxo-1,3-diazinan-1-yl)-2-methoxybenzoyl]amino]phenyl]-N-methylsulfonylcarbamate
CID 67066514
N-[5-[bis(methylsulfonyl)amino]-2-pyridinyl]-3-tert-butyl-5-(2,4-dioxo-1,3-diazinan-1-yl)-2-methoxybenzamide
CID 90105304
3-tert-butyl-5-(2,4-dioxo-1,3-diazinan-1-yl)-N-[4-(methanesulfonamido)phenyl]-2-methoxy-N-methylbenzamide
CID 42599815
3-tert-butyl-5-(2,4-dioxo-1,3-diazinan-1-yl)-2-hydroxy-N-[4-(methanesulfonamido)phenyl]benzamide
CID 42600064
3-tert-butyl-5-(2,4-dioxo-1,3-diazinan-1-yl)-N-[4-(methanesulfonamido)phenyl]benzamide
CID 67066484
3-tert-butyl-5-(2,4-dioxo-1,3-diazinan-1-yl)benzoic acid
CID 67066254
3-tert-butyl-5-(2,4-dioxopiperidin-1-yl)-2-hydroxy-N-[4-(2-methoxyethylsulfonylmethyl)phenyl]benzamide
CID 58195095
N-[3-tert-butyl-5-(2,4-dioxo-1,3-diazinan-1-yl)-2-hydroxyphenyl]-4-(methanesulfonamido)benzamide
CID 87256046
2-[5-(2,4-dioxo-1,3-diazinan-1-yl)-3-[6-(methanesulfonamido)naphthalen-2-yl]-2-methoxyphenyl]-2-methylpropanoic acid
CID 74411338
N-[[4-[3-tert-butyl-5-(2,4-dioxo-1,3-diazinan-1-yl)-2-methoxyphenyl]-2,6-difluorophenyl]methylideneamino]methanesulfonamide
CID 67066534

Frequently Asked Questions

What is the IUPAC name of 1-[3-tert-butyl-5-[[4-[[2-carboxybutyl(sulfinato)amino]methyl]phenyl]carbamoyl]-4-methoxyphenyl]-2,4-dioxo-1,3-diazinane?
The IUPAC name of 1-[3-tert-butyl-5-[[4-[[2-carboxybutyl(sulfinato)amino]methyl]phenyl]carbamoyl]-4-methoxyphenyl]-2,4-dioxo-1,3-diazinane (CID 90106041) is 1-[3-tert-butyl-5-[[4-[[2-carboxybutyl(sulfinato)amino]methyl]phenyl]carbamoyl]-4-methoxyphenyl]-2,4-dioxo-1,3-diazinane.
What is the SMILES notation for 1-[3-tert-butyl-5-[[4-[[2-carboxybutyl(sulfinato)amino]methyl]phenyl]carbamoyl]-4-methoxyphenyl]-2,4-dioxo-1,3-diazinane?
The canonical SMILES for 1-[3-tert-butyl-5-[[4-[[2-carboxybutyl(sulfinato)amino]methyl]phenyl]carbamoyl]-4-methoxyphenyl]-2,4-dioxo-1,3-diazinane is CCC(CN(Cc1ccc(NC(=O)c2cc(N3CCC(=O)NC3=O)cc(C(C)(C)C)c2OC)cc1)S(=O)[O-])C(=O)O.
What is the InChIKey of 1-[3-tert-butyl-5-[[4-[[2-carboxybutyl(sulfinato)amino]methyl]phenyl]carbamoyl]-4-methoxyphenyl]-2,4-dioxo-1,3-diazinane?
The InChIKey is ZWGITMHGKPKCIF-UHFFFAOYSA-M. The full InChI is InChI=1S/C28H36N4O8S/c1-6-18(26(35)36)16-31(41(38)39)15-17-7-9-19(10-8-17)29-25(34)21-13-20(32-12-11-23(33)30-27(32)37)14-22(24(21)40-5)28(2,3)4/h7-10,13-14,18H,6,11-12,15-16H2,1-5H3,(H,29,34)(H,35,36)(H,38,39)(H,30,33,37)/p-1.
What are the key properties of 1-[3-tert-butyl-5-[[4-[[2-carboxybutyl(sulfinato)amino]methyl]phenyl]carbamoyl]-4-methoxyphenyl]-2,4-dioxo-1,3-diazinane?
1-[3-tert-butyl-5-[[4-[[2-carboxybutyl(sulfinato)amino]methyl]phenyl]carbamoyl]-4-methoxyphenyl]-2,4-dioxo-1,3-diazinane has a molecular weight of 587.68 g/mol, XLogP of 3.40, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-tert-butyl-5-[[4-[[2-carboxybutyl(sulfinato)amino]methyl]phenyl]carbamoyl]-4-methoxyphenyl]-2,4-dioxo-1,3-diazinane is sourced from PubChem (CID 90106041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).