1-[[3-[7-[[2-[[1-carboxy-4-(diaminomethylideneamino)butyl]carbamoyl]thiophen-3-yl]sulfamoyl]-2,3-dihydro-1-benzofuran-5-yl]phenyl]methyl]piperidine-4-carboxylic acid

C32H38N6O8S2 — CID 70375514

IUPAC1-[[3-[7-[[2-[[1-carboxy-4-(diaminomethylideneamino)butyl]carbamoyl]thiophen-3-yl]sulfamoyl]-2,3-dihydro-1-benzofuran-5-yl]phenyl]methyl]piperidine-4-carboxylic acid
SMILESNC(N)=NCCCC(NC(=O)c1sccc1NS(=O)(=O)c1cc(-c2cccc(CN3CCC(C(=O)O)CC3)c2)cc2c1OCC2)C(=O)O
InChIInChI=1S/C32H38N6O8S2/c33-32(34)35-10-2-5-25(31(42)43)36-29(39)28-24(9-14-47-28)37-48(44,45)26-17-23(16-22-8-13-46-27(22)26)21-4-1-3-19(15-21)18-38-11-6-20(7-12-38)30(40)41/h1,3-4,9,14-17,20,25,37H,2,5-8,10-13,18H2,(H,36,39)(H,40,41)(H,42,43)(H4,33,34,35)
InChIKeyDRRGUOSBIQPAIQ-UHFFFAOYSA-N
MW698.82 g/mol
LogP2.68
Rot. Bonds14

About 1-[[3-[7-[[2-[[1-carboxy-4-(diaminomethylideneamino)butyl]carbamoyl]thiophen-3-yl]sulfamoyl]-2,3-dihydro-1-benzofuran-5-yl]phenyl]methyl]piperidine-4-carboxylic acid

1-[[3-[7-[[2-[[1-carboxy-4-(diaminomethylideneamino)butyl]carbamoyl]thiophen-3-yl]sulfamoyl]-2,3-dihydro-1-benzofuran-5-yl]phenyl]methyl]piperidine-4-carboxylic acid (PubChem CID 70375514) has the molecular formula C32H38N6O8S2 and a molecular weight of 698.82 g/mol. Its IUPAC name is 1-[[3-[7-[[2-[[1-carboxy-4-(diaminomethylideneamino)butyl]carbamoyl]thiophen-3-yl]sulfamoyl]-2,3-dihydro-1-benzofuran-5-yl]phenyl]methyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[[3-[7-[[2-[[1-carboxy-4-(diaminomethylideneamino)butyl]carbamoyl]thiophen-3-yl]sulfamoyl]-2,3-dihydro-1-benzofuran-5-yl]phenyl]methyl]piperidine-4-carboxylic acid
PubChem CID70375514
Molecular FormulaC32H38N6O8S2
Molecular Weight698.82 g/mol
Exact Mass698.22
IUPAC Name1-[[3-[7-[[2-[[1-carboxy-4-(diaminomethylideneamino)butyl]carbamoyl]thiophen-3-yl]sulfamoyl]-2,3-dihydro-1-benzofuran-5-yl]phenyl]methyl]piperidine-4-carboxylic acid
SMILESNC(N)=NCCCC(NC(=O)c1sccc1NS(=O)(=O)c1cc(-c2cccc(CN3CCC(C(=O)O)CC3)c2)cc2c1OCC2)C(=O)O
InChIInChI=1S/C32H38N6O8S2/c33-32(34)35-10-2-5-25(31(42)43)36-29(39)28-24(9-14-47-28)37-48(44,45)26-17-23(16-22-8-13-46-27(22)26)21-4-1-3-19(15-21)18-38-11-6-20(7-12-38)30(40)41/h1,3-4,9,14-17,20,25,37H,2,5-8,10-13,18H2,(H,36,39)(H,40,41)(H,42,43)(H4,33,34,35)
InChIKeyDRRGUOSBIQPAIQ-UHFFFAOYSA-N
XLogP2.68
TPSA226.74 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.82
LogP ≤ 52.68
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 1-[[3-[7-[[2-[[1-carboxy-4-(diaminomethylideneamino)butyl]carbamoyl]thiophen-3-yl]sulfamoyl]-2,3-dihydro-1-benzofuran-5-yl]phenyl]methyl]piperidine-4-carboxylic acid with MolForge

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Related Compounds

5-(diaminomethylideneamino)-2-[[3-[[5-[2-[[4-(2-oxopropyl)piperidin-1-yl]methyl]phenyl]-2,3-dihydro-1-benzofuran-7-yl]sulfonylamino]thiophene-2-carbonyl]amino]pentanoic acid
CID 70375543
(2S)-5-(diaminomethylideneamino)-2-[[3-[[5-[3-[(1H-imidazol-5-ylmethylamino)methyl]phenyl]-2,3-dihydro-1-benzofuran-7-yl]sulfonylamino]thiophene-2-carbonyl]amino]pentanoic acid
CID 51000712
(2S)-5-(diaminomethylideneamino)-2-[[3-[[5-[2-[(4-pyridin-3-ylpiperazin-1-yl)methyl]phenyl]-2,3-dihydro-1-benzofuran-7-yl]sulfonylamino]thiophene-2-carbonyl]amino]pentanoic acid
CID 51001605
(2S)-5-(diaminomethylideneamino)-2-[[3-[[5-[2-[[(5-methyl-1,2-oxazol-3-yl)methylamino]methyl]phenyl]-2,3-dihydro-1-benzofuran-7-yl]sulfonylamino]thiophene-2-carbonyl]amino]pentanoic acid
CID 51001765
(2S)-5-(diaminomethylamino)-2-[[3-[[5-(1-methylpyrazol-4-yl)-2,3-dihydro-1-benzofuran-7-yl]sulfonylamino]thiophene-2-carbonyl]amino]pentanoic acid
CID 69098361
5-(diaminomethylideneamino)-2-[[3-[[5-[2-[[4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]phenyl]-2,3-dihydro-1-benzofuran-7-yl]sulfinylamino]thiophene-2-carbonyl]amino]pentanoic acid
CID 123828551
(2S)-2-[[3-[(3-boronophenyl)sulfonylamino]thiophene-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 70309421
(2S)-5-(diaminomethylideneamino)-2-[[3-[[3-[[2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]-1,3-thiazol-4-yl]methylamino]phenyl]sulfonylamino]thiophene-2-carbonyl]amino]pentanoic acid
CID 51001112
5-(diaminomethylideneamino)-2-[[3-[[3-[[2-[4-(pyridin-4-ylmethyl)piperazin-1-yl]-1,3-thiazol-4-yl]methylamino]phenyl]sulfonylamino]thiophene-2-carbonyl]amino]pentanoic acid
CID 75599199
(2S)-5-(diaminomethylideneamino)-2-[[3-[(2-pyrimidin-5-ylphenyl)sulfonylamino]thiophene-2-carbonyl]amino]pentanoic acid
CID 59159617
(2S)-5-(diaminomethylideneamino)-2-[[3-[[3-(2-pyridin-3-ylethyl)phenyl]sulfonylamino]thiophene-2-carbonyl]amino]pentanoic acid
CID 59159537
(2S)-2-[[3-(1-benzothiophen-2-ylsulfonylamino)thiophene-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 59159544

Frequently Asked Questions

What is the IUPAC name of 1-[[3-[7-[[2-[[1-carboxy-4-(diaminomethylideneamino)butyl]carbamoyl]thiophen-3-yl]sulfamoyl]-2,3-dihydro-1-benzofuran-5-yl]phenyl]methyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[[3-[7-[[2-[[1-carboxy-4-(diaminomethylideneamino)butyl]carbamoyl]thiophen-3-yl]sulfamoyl]-2,3-dihydro-1-benzofuran-5-yl]phenyl]methyl]piperidine-4-carboxylic acid (CID 70375514) is 1-[[3-[7-[[2-[[1-carboxy-4-(diaminomethylideneamino)butyl]carbamoyl]thiophen-3-yl]sulfamoyl]-2,3-dihydro-1-benzofuran-5-yl]phenyl]methyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[[3-[7-[[2-[[1-carboxy-4-(diaminomethylideneamino)butyl]carbamoyl]thiophen-3-yl]sulfamoyl]-2,3-dihydro-1-benzofuran-5-yl]phenyl]methyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[[3-[7-[[2-[[1-carboxy-4-(diaminomethylideneamino)butyl]carbamoyl]thiophen-3-yl]sulfamoyl]-2,3-dihydro-1-benzofuran-5-yl]phenyl]methyl]piperidine-4-carboxylic acid is NC(N)=NCCCC(NC(=O)c1sccc1NS(=O)(=O)c1cc(-c2cccc(CN3CCC(C(=O)O)CC3)c2)cc2c1OCC2)C(=O)O.
What is the InChIKey of 1-[[3-[7-[[2-[[1-carboxy-4-(diaminomethylideneamino)butyl]carbamoyl]thiophen-3-yl]sulfamoyl]-2,3-dihydro-1-benzofuran-5-yl]phenyl]methyl]piperidine-4-carboxylic acid?
The InChIKey is DRRGUOSBIQPAIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38N6O8S2/c33-32(34)35-10-2-5-25(31(42)43)36-29(39)28-24(9-14-47-28)37-48(44,45)26-17-23(16-22-8-13-46-27(22)26)21-4-1-3-19(15-21)18-38-11-6-20(7-12-38)30(40)41/h1,3-4,9,14-17,20,25,37H,2,5-8,10-13,18H2,(H,36,39)(H,40,41)(H,42,43)(H4,33,34,35).
What are the key properties of 1-[[3-[7-[[2-[[1-carboxy-4-(diaminomethylideneamino)butyl]carbamoyl]thiophen-3-yl]sulfamoyl]-2,3-dihydro-1-benzofuran-5-yl]phenyl]methyl]piperidine-4-carboxylic acid?
1-[[3-[7-[[2-[[1-carboxy-4-(diaminomethylideneamino)butyl]carbamoyl]thiophen-3-yl]sulfamoyl]-2,3-dihydro-1-benzofuran-5-yl]phenyl]methyl]piperidine-4-carboxylic acid has a molecular weight of 698.82 g/mol, XLogP of 2.68, 14 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-[7-[[2-[[1-carboxy-4-(diaminomethylideneamino)butyl]carbamoyl]thiophen-3-yl]sulfamoyl]-2,3-dihydro-1-benzofuran-5-yl]phenyl]methyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 70375514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).