(2S)-2-[[3-(1-benzothiophen-2-ylsulfonylamino)thiophene-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid

C19H21N5O5S3 — CID 59159544

IUPAC(2S)-2-[[3-(1-benzothiophen-2-ylsulfonylamino)thiophene-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid
SMILESNC(N)=NCCC[C@H](NC(=O)c1sccc1NS(=O)(=O)c1cc2ccccc2s1)C(=O)O
InChIInChI=1S/C19H21N5O5S3/c20-19(21)22-8-3-5-13(18(26)27)23-17(25)16-12(7-9-30-16)24-32(28,29)15-10-11-4-1-2-6-14(11)31-15/h1-2,4,6-7,9-10,13,24H,3,5,8H2,(H,23,25)(H,26,27)(H4,20,21,22)/t13-/m0/s1
InChIKeyJNGYRNNUBUZZMR-ZDUSSCGKSA-N
MW495.61 g/mol
LogP2.00
Rot. Bonds10

About (2S)-2-[[3-(1-benzothiophen-2-ylsulfonylamino)thiophene-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid

(2S)-2-[[3-(1-benzothiophen-2-ylsulfonylamino)thiophene-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid (PubChem CID 59159544) has the molecular formula C19H21N5O5S3 and a molecular weight of 495.61 g/mol. Its IUPAC name is (2S)-2-[[3-(1-benzothiophen-2-ylsulfonylamino)thiophene-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[3-(1-benzothiophen-2-ylsulfonylamino)thiophene-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid
PubChem CID59159544
Molecular FormulaC19H21N5O5S3
Molecular Weight495.61 g/mol
Exact Mass495.07
IUPAC Name(2S)-2-[[3-(1-benzothiophen-2-ylsulfonylamino)thiophene-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid
SMILESNC(N)=NCCC[C@H](NC(=O)c1sccc1NS(=O)(=O)c1cc2ccccc2s1)C(=O)O
InChIInChI=1S/C19H21N5O5S3/c20-19(21)22-8-3-5-13(18(26)27)23-17(25)16-12(7-9-30-16)24-32(28,29)15-10-11-4-1-2-6-14(11)31-15/h1-2,4,6-7,9-10,13,24H,3,5,8H2,(H,23,25)(H,26,27)(H4,20,21,22)/t13-/m0/s1
InChIKeyJNGYRNNUBUZZMR-ZDUSSCGKSA-N
XLogP2.00
TPSA176.97 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.61
LogP ≤ 52.00
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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'}

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Related Compounds

(2S)-2-[[3-[(3-boronophenyl)sulfonylamino]thiophene-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 70309421
(2S)-5-(diaminomethylideneamino)-2-[[3-[(2,5-dimethyl-1H-imidazol-4-yl)sulfonylamino]thiophene-2-carbonyl]amino]pentanoic acid
CID 134146935
(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)-5-(diaminomethylideneamino)-2-[[3-[[4-(2-methoxypyrimidin-5-yl)phenyl]sulfonylamino]thiophene-2-carbonyl]amino]pentanoic acid
CID 59159632
(2S)-5-(diaminomethylideneamino)-2-[[3-[[3-[(2,5-dimethylpyrazol-3-yl)methylamino]phenyl]sulfonylamino]thiophene-2-carbonyl]amino]pentanoic acid
CID 59159612
5-(diaminomethylideneamino)-2-[[3-[[3-[[2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]-1,3-thiazol-4-yl]methylamino]phenyl]sulfonylamino]thiophene-2-carbonyl]amino]pentanoic acid
CID 75599234
(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
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-[[3-[[2-(4-pyrazin-2-ylpiperazin-1-yl)-1,3-thiazol-4-yl]methylamino]phenyl]sulfonylamino]thiophene-2-carbonyl]amino]pentanoic acid
CID 51001451
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
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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[3-(1-benzothiophen-2-ylsulfonylamino)thiophene-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid?
The IUPAC name of (2S)-2-[[3-(1-benzothiophen-2-ylsulfonylamino)thiophene-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid (CID 59159544) is (2S)-2-[[3-(1-benzothiophen-2-ylsulfonylamino)thiophene-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid.
What is the SMILES notation for (2S)-2-[[3-(1-benzothiophen-2-ylsulfonylamino)thiophene-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid?
The canonical SMILES for (2S)-2-[[3-(1-benzothiophen-2-ylsulfonylamino)thiophene-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid is NC(N)=NCCC[C@H](NC(=O)c1sccc1NS(=O)(=O)c1cc2ccccc2s1)C(=O)O.
What is the InChIKey of (2S)-2-[[3-(1-benzothiophen-2-ylsulfonylamino)thiophene-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid?
The InChIKey is JNGYRNNUBUZZMR-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H21N5O5S3/c20-19(21)22-8-3-5-13(18(26)27)23-17(25)16-12(7-9-30-16)24-32(28,29)15-10-11-4-1-2-6-14(11)31-15/h1-2,4,6-7,9-10,13,24H,3,5,8H2,(H,23,25)(H,26,27)(H4,20,21,22)/t13-/m0/s1.
What are the key properties of (2S)-2-[[3-(1-benzothiophen-2-ylsulfonylamino)thiophene-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid?
(2S)-2-[[3-(1-benzothiophen-2-ylsulfonylamino)thiophene-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid has a molecular weight of 495.61 g/mol, XLogP of 2.00, 10 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[3-(1-benzothiophen-2-ylsulfonylamino)thiophene-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid is sourced from PubChem (CID 59159544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).