(2S)-2-[[3-[(3-boronophenyl)sulfonylamino]thiophene-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid

C17H22BN5O7S2 — CID 70309421

IUPAC(2S)-2-[[3-[(3-boronophenyl)sulfonylamino]thiophene-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid
SMILESNC(N)=NCCC[C@H](NC(=O)c1sccc1NS(=O)(=O)c1cccc(B(O)O)c1)C(=O)O
InChIInChI=1S/C17H22BN5O7S2/c19-17(20)21-7-2-5-13(16(25)26)22-15(24)14-12(6-8-31-14)23-32(29,30)11-4-1-3-10(9-11)18(27)28/h1,3-4,6,8-9,13,23,27-28H,2,5,7H2,(H,22,24)(H,25,26)(H4,19,20,21)/t13-/m0/s1
InChIKeyOXTSRLFASZRLPX-ZDUSSCGKSA-N
MW483.34 g/mol
LogP-1.53
Rot. Bonds11

About (2S)-2-[[3-[(3-boronophenyl)sulfonylamino]thiophene-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid

(2S)-2-[[3-[(3-boronophenyl)sulfonylamino]thiophene-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid (PubChem CID 70309421) has the molecular formula C17H22BN5O7S2 and a molecular weight of 483.34 g/mol. Its IUPAC name is (2S)-2-[[3-[(3-boronophenyl)sulfonylamino]thiophene-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[3-[(3-boronophenyl)sulfonylamino]thiophene-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid
PubChem CID70309421
Molecular FormulaC17H22BN5O7S2
Molecular Weight483.34 g/mol
Exact Mass483.11
IUPAC Name(2S)-2-[[3-[(3-boronophenyl)sulfonylamino]thiophene-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid
SMILESNC(N)=NCCC[C@H](NC(=O)c1sccc1NS(=O)(=O)c1cccc(B(O)O)c1)C(=O)O
InChIInChI=1S/C17H22BN5O7S2/c19-17(20)21-7-2-5-13(16(25)26)22-15(24)14-12(6-8-31-14)23-32(29,30)11-4-1-3-10(9-11)18(27)28/h1,3-4,6,8-9,13,23,27-28H,2,5,7H2,(H,22,24)(H,25,26)(H4,19,20,21)/t13-/m0/s1
InChIKeyOXTSRLFASZRLPX-ZDUSSCGKSA-N
XLogP-1.53
TPSA217.43 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.34
LogP ≤ 5-1.53
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (2S)-2-[[3-[(3-boronophenyl)sulfonylamino]thiophene-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid with MolForge

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Related Compounds

(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
(2S)-5-(diaminomethylideneamino)-2-[[3-[[3-[(2,5-dimethylpyrazol-3-yl)methylamino]phenyl]sulfonylamino]thiophene-2-carbonyl]amino]pentanoic acid
CID 59159612
(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-[[4-(2-methoxypyrimidin-5-yl)phenyl]sulfonylamino]thiophene-2-carbonyl]amino]pentanoic acid
CID 59159632
(2S)-5-(diaminomethylideneamino)-2-[[3-[(2-pyrimidin-5-ylphenyl)sulfonylamino]thiophene-2-carbonyl]amino]pentanoic acid
CID 59159617
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)-2-[[3-[[3-(aminomethyl)phenyl]sulfonylamino]thiophene-2-carbonyl]amino]-5-(diaminomethylamino)pentanoic acid
CID 69098308
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
(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
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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[3-[(3-boronophenyl)sulfonylamino]thiophene-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid?
The IUPAC name of (2S)-2-[[3-[(3-boronophenyl)sulfonylamino]thiophene-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid (CID 70309421) is (2S)-2-[[3-[(3-boronophenyl)sulfonylamino]thiophene-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid.
What is the SMILES notation for (2S)-2-[[3-[(3-boronophenyl)sulfonylamino]thiophene-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid?
The canonical SMILES for (2S)-2-[[3-[(3-boronophenyl)sulfonylamino]thiophene-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid is NC(N)=NCCC[C@H](NC(=O)c1sccc1NS(=O)(=O)c1cccc(B(O)O)c1)C(=O)O.
What is the InChIKey of (2S)-2-[[3-[(3-boronophenyl)sulfonylamino]thiophene-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid?
The InChIKey is OXTSRLFASZRLPX-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H22BN5O7S2/c19-17(20)21-7-2-5-13(16(25)26)22-15(24)14-12(6-8-31-14)23-32(29,30)11-4-1-3-10(9-11)18(27)28/h1,3-4,6,8-9,13,23,27-28H,2,5,7H2,(H,22,24)(H,25,26)(H4,19,20,21)/t13-/m0/s1.
What are the key properties of (2S)-2-[[3-[(3-boronophenyl)sulfonylamino]thiophene-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid?
(2S)-2-[[3-[(3-boronophenyl)sulfonylamino]thiophene-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid has a molecular weight of 483.34 g/mol, XLogP of -1.53, 11 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[3-[(3-boronophenyl)sulfonylamino]thiophene-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid is sourced from PubChem (CID 70309421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).