1-[(7S)-7-carboxy-7-[(4-sulfamoylbenzoyl)amino]heptanoyl]-4-(sulfinatoamino)benzene;deuterioethyne;deuterio(fluoro)methane;(2S)-2,6-diaminohexanoic acid;(2,5-dioxopyrrolidin-1-yl) 4-sulfamoylbenzoate;4-sulfamoylbenzoic acid

C48H60FN8O20S4- — CID 167694721

IUPAC1-[(7S)-7-carboxy-7-[(4-sulfamoylbenzoyl)amino]heptanoyl]-4-(sulfinatoamino)benzene;deuterioethyne;deuterio(fluoro)methane;(2S)-2,6-diaminohexanoic acid;(2,5-dioxopyrrolidin-1-yl) 4-sulfamoylbenzoate;4-sulfamoylbenzoic acid
SMILESNCCCC[C@H](N)C(=O)O.NS(=O)(=O)c1ccc(C(=O)N[C@@H](CCCCCC(=O)c2ccc(NS(=O)[O-])cc2)C(=O)O)cc1.NS(=O)(=O)c1ccc(C(=O)O)cc1.NS(=O)(=O)c1ccc(C(=O)ON2C(=O)CCC2=O)cc1.[2H]C#C.[2H]CF
InChIInChI=1S/C21H25N3O8S2.C11H10N2O6S.C7H7NO4S.C6H14N2O2.C2H2.CH3F/c22-34(31,32)17-12-8-15(9-13-17)20(26)23-18(21(27)28)4-2-1-3-5-19(25)14-6-10-16(11-7-14)24-33(29)30;12-20(17,18)8-3-1-7(2-4-8)11(16)19-13-9(14)5-6-10(13)15;8-13(11,12)6-3-1-5(2-4-6)7(9)10;7-4-2-1-3-5(8)6(9)10;2*1-2/h6-13,18,24H,1-5H2,(H,23,26)(H,27,28)(H,29,30)(H2,22,31,32);1-4H,5-6H2,(H2,12,17,18);1-4H,(H,9,10)(H2,8,11,12);5H,1-4,7-8H2,(H,9,10);1-2H;1H3/p-1/t18-;;;5-;;/m0..0../s1/i;;;;2*1D
InChIKeyBJNNNRBKSXYHJA-QFTUDHQOSA-M
MW1218.32 g/mol
LogP1.51
Rot. Bonds23

About 1-[(7S)-7-carboxy-7-[(4-sulfamoylbenzoyl)amino]heptanoyl]-4-(sulfinatoamino)benzene;deuterioethyne;deuterio(fluoro)methane;(2S)-2,6-diaminohexanoic acid;(2,5-dioxopyrrolidin-1-yl) 4-sulfamoylbenzoate;4-sulfamoylbenzoic acid

1-[(7S)-7-carboxy-7-[(4-sulfamoylbenzoyl)amino]heptanoyl]-4-(sulfinatoamino)benzene;deuterioethyne;deuterio(fluoro)methane;(2S)-2,6-diaminohexanoic acid;(2,5-dioxopyrrolidin-1-yl) 4-sulfamoylbenzoate;4-sulfamoylbenzoic acid (PubChem CID 167694721) has the molecular formula C48H60FN8O20S4- and a molecular weight of 1218.32 g/mol. Its IUPAC name is 1-[(7S)-7-carboxy-7-[(4-sulfamoylbenzoyl)amino]heptanoyl]-4-(sulfinatoamino)benzene;deuterioethyne;deuterio(fluoro)methane;(2S)-2,6-diaminohexanoic acid;(2,5-dioxopyrrolidin-1-yl) 4-sulfamoylbenzoate;4-sulfamoylbenzoic acid.

Molecular Properties

Compound Name1-[(7S)-7-carboxy-7-[(4-sulfamoylbenzoyl)amino]heptanoyl]-4-(sulfinatoamino)benzene;deuterioethyne;deuterio(fluoro)methane;(2S)-2,6-diaminohexanoic acid;(2,5-dioxopyrrolidin-1-yl) 4-sulfamoylbenzoate;4-sulfamoylbenzoic acid
PubChem CID167694721
Molecular FormulaC48H60FN8O20S4-
Molecular Weight1218.32 g/mol
Exact Mass1217.29
IUPAC Name1-[(7S)-7-carboxy-7-[(4-sulfamoylbenzoyl)amino]heptanoyl]-4-(sulfinatoamino)benzene;deuterioethyne;deuterio(fluoro)methane;(2S)-2,6-diaminohexanoic acid;(2,5-dioxopyrrolidin-1-yl) 4-sulfamoylbenzoate;4-sulfamoylbenzoic acid
SMILESNCCCC[C@H](N)C(=O)O.NS(=O)(=O)c1ccc(C(=O)N[C@@H](CCCCCC(=O)c2ccc(NS(=O)[O-])cc2)C(=O)O)cc1.NS(=O)(=O)c1ccc(C(=O)O)cc1.NS(=O)(=O)c1ccc(C(=O)ON2C(=O)CCC2=O)cc1.[2H]C#C.[2H]CF
InChIInChI=1S/C21H25N3O8S2.C11H10N2O6S.C7H7NO4S.C6H14N2O2.C2H2.CH3F/c22-34(31,32)17-12-8-15(9-13-17)20(26)23-18(21(27)28)4-2-1-3-5-19(25)14-6-10-16(11-7-14)24-33(29)30;12-20(17,18)8-3-1-7(2-4-8)11(16)19-13-9(14)5-6-10(13)15;8-13(11,12)6-3-1-5(2-4-6)7(9)10;7-4-2-1-3-5(8)6(9)10;2*1-2/h6-13,18,24H,1-5H2,(H,23,26)(H,27,28)(H,29,30)(H2,22,31,32);1-4H,5-6H2,(H2,12,17,18);1-4H,(H,9,10)(H2,8,11,12);5H,1-4,7-8H2,(H,9,10);1-2H;1H3/p-1/t18-;;;5-;;/m0..0../s1/i;;;;2*1D
InChIKeyBJNNNRBKSXYHJA-QFTUDHQOSA-M
XLogP1.51
TPSA506.43 Ų
H-Bond Donors10
H-Bond Acceptors19
Rotatable Bonds23
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001218.32
LogP ≤ 51.51
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze 1-[(7S)-7-carboxy-7-[(4-sulfamoylbenzoyl)amino]heptanoyl]-4-(sulfinatoamino)benzene;deuterioethyne;deuterio(fluoro)methane;(2S)-2,6-diaminohexanoic acid;(2,5-dioxopyrrolidin-1-yl) 4-sulfamoylbenzoate;4-sulfamoylbenzoic acid with MolForge

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Related Compounds

(2S)-6-amino-2-[(4-sulfamoylbenzoyl)amino]hexanoic acid
CID 175082787
6-amino-2-[(4-fluorosulfonylbenzoyl)amino]hexanoic acid
CID 91387836
(2,5-dioxopyrrolidin-1-yl) 4-(5-aminopentanoylsulfamoyl)benzoate
CID 177025196
(2S)-6-amino-2-[[4-(dipropylsulfamoyl)benzoyl]amino]hexanoic acid;2,2,2-trifluoroacetic acid
CID 122185690
(2S)-6-amino-2-[(4-sulfamoylphenyl)carbamothioylamino]hexanoic acid
CID 10594692
2,6-bis(pentanoylamino)hexanoic acid;2,6-diaminohexanoic acid;(2,5-dioxopyrrolidin-1-yl) pentanoate;methane
CID 157161409
(2S)-6-amino-2-[(4-methoxybenzoyl)amino]hexanoic acid
CID 54464551
bis(2,6-bis(butanoylamino)hexanoic acid);2,6-bis(4-oxopentanoylamino)hexanoic acid;tris(2,6-diaminohexanoic acid);bis((2,5-dioxopyrrolidin-1-yl) butanoate);(2,5-dioxopyrrolidin-1-yl) 4-oxopentanoate;methane
CID 161078548
(2S)-5-amino-2-[(4-methylbenzoyl)amino]pentanoic acid
CID 22838808
4-[[(1S)-1-carboxypentyl]carbamoyl]benzoic acid
CID 120615746
(2S)-6-[acetyl(acetyloxy)amino]-2-[(3-oxospiro[2-benzofuran-1,16'-3-oxa-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),13,18-hexaene]-5-carbonyl)amino]hexanoic acid;deuterio(fluoro)methane;(2,5-dioxopyrrolidin-1-yl) 3-oxospiro[2-benzofuran-1,16'-3-oxa-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),13,18-hexaene]-5-carboxylate;methanol;oxolane;3-oxospiro[2-benzofuran-1,16'-3-oxa-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),13,18-hexaene]-5-carboxylic acid
CID 159658407
N-[(2S)-1,6-diamino-1-oxohexan-2-yl]-4-(dipropylsulfamoyl)benzamide;2,2,2-trifluoroacetic acid
CID 122185774

Frequently Asked Questions

What is the IUPAC name of 1-[(7S)-7-carboxy-7-[(4-sulfamoylbenzoyl)amino]heptanoyl]-4-(sulfinatoamino)benzene;deuterioethyne;deuterio(fluoro)methane;(2S)-2,6-diaminohexanoic acid;(2,5-dioxopyrrolidin-1-yl) 4-sulfamoylbenzoate;4-sulfamoylbenzoic acid?
The IUPAC name of 1-[(7S)-7-carboxy-7-[(4-sulfamoylbenzoyl)amino]heptanoyl]-4-(sulfinatoamino)benzene;deuterioethyne;deuterio(fluoro)methane;(2S)-2,6-diaminohexanoic acid;(2,5-dioxopyrrolidin-1-yl) 4-sulfamoylbenzoate;4-sulfamoylbenzoic acid (CID 167694721) is 1-[(7S)-7-carboxy-7-[(4-sulfamoylbenzoyl)amino]heptanoyl]-4-(sulfinatoamino)benzene;deuterioethyne;deuterio(fluoro)methane;(2S)-2,6-diaminohexanoic acid;(2,5-dioxopyrrolidin-1-yl) 4-sulfamoylbenzoate;4-sulfamoylbenzoic acid.
What is the SMILES notation for 1-[(7S)-7-carboxy-7-[(4-sulfamoylbenzoyl)amino]heptanoyl]-4-(sulfinatoamino)benzene;deuterioethyne;deuterio(fluoro)methane;(2S)-2,6-diaminohexanoic acid;(2,5-dioxopyrrolidin-1-yl) 4-sulfamoylbenzoate;4-sulfamoylbenzoic acid?
The canonical SMILES for 1-[(7S)-7-carboxy-7-[(4-sulfamoylbenzoyl)amino]heptanoyl]-4-(sulfinatoamino)benzene;deuterioethyne;deuterio(fluoro)methane;(2S)-2,6-diaminohexanoic acid;(2,5-dioxopyrrolidin-1-yl) 4-sulfamoylbenzoate;4-sulfamoylbenzoic acid is NCCCC[C@H](N)C(=O)O.NS(=O)(=O)c1ccc(C(=O)N[C@@H](CCCCCC(=O)c2ccc(NS(=O)[O-])cc2)C(=O)O)cc1.NS(=O)(=O)c1ccc(C(=O)O)cc1.NS(=O)(=O)c1ccc(C(=O)ON2C(=O)CCC2=O)cc1.[2H]C#C.[2H]CF.
What is the InChIKey of 1-[(7S)-7-carboxy-7-[(4-sulfamoylbenzoyl)amino]heptanoyl]-4-(sulfinatoamino)benzene;deuterioethyne;deuterio(fluoro)methane;(2S)-2,6-diaminohexanoic acid;(2,5-dioxopyrrolidin-1-yl) 4-sulfamoylbenzoate;4-sulfamoylbenzoic acid?
The InChIKey is BJNNNRBKSXYHJA-QFTUDHQOSA-M. The full InChI is InChI=1S/C21H25N3O8S2.C11H10N2O6S.C7H7NO4S.C6H14N2O2.C2H2.CH3F/c22-34(31,32)17-12-8-15(9-13-17)20(26)23-18(21(27)28)4-2-1-3-5-19(25)14-6-10-16(11-7-14)24-33(29)30;12-20(17,18)8-3-1-7(2-4-8)11(16)19-13-9(14)5-6-10(13)15;8-13(11,12)6-3-1-5(2-4-6)7(9)10;7-4-2-1-3-5(8)6(9)10;2*1-2/h6-13,18,24H,1-5H2,(H,23,26)(H,27,28)(H,29,30)(H2,22,31,32);1-4H,5-6H2,(H2,12,17,18);1-4H,(H,9,10)(H2,8,11,12);5H,1-4,7-8H2,(H,9,10);1-2H;1H3/p-1/t18-;;;5-;;/m0..0../s1/i;;;;2*1D.
What are the key properties of 1-[(7S)-7-carboxy-7-[(4-sulfamoylbenzoyl)amino]heptanoyl]-4-(sulfinatoamino)benzene;deuterioethyne;deuterio(fluoro)methane;(2S)-2,6-diaminohexanoic acid;(2,5-dioxopyrrolidin-1-yl) 4-sulfamoylbenzoate;4-sulfamoylbenzoic acid?
1-[(7S)-7-carboxy-7-[(4-sulfamoylbenzoyl)amino]heptanoyl]-4-(sulfinatoamino)benzene;deuterioethyne;deuterio(fluoro)methane;(2S)-2,6-diaminohexanoic acid;(2,5-dioxopyrrolidin-1-yl) 4-sulfamoylbenzoate;4-sulfamoylbenzoic acid has a molecular weight of 1218.32 g/mol, XLogP of 1.51, 23 rotatable bonds, 10 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(7S)-7-carboxy-7-[(4-sulfamoylbenzoyl)amino]heptanoyl]-4-(sulfinatoamino)benzene;deuterioethyne;deuterio(fluoro)methane;(2S)-2,6-diaminohexanoic acid;(2,5-dioxopyrrolidin-1-yl) 4-sulfamoylbenzoate;4-sulfamoylbenzoic acid is sourced from PubChem (CID 167694721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).