2-[(1S,2S)-5-(diaminomethylideneamino)-1-hydroxy-2-[[(2S)-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]pentyl]-1,3-benzothiazole-6-carboxylic acid

C29H37N7O5S — CID 5287923

IUPAC2-[(1S,2S)-5-(diaminomethylideneamino)-1-hydroxy-2-[[(2S)-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]pentyl]-1,3-benzothiazole-6-carboxylic acid
SMILESCN[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)[C@H](O)c1nc2ccc(C(=O)O)cc2s1
InChIInChI=1S/C29H37N7O5S/c1-32-21(15-17-7-3-2-4-8-17)27(39)36-14-6-10-22(36)25(38)34-20(9-5-13-33-29(30)31)24(37)26-35-19-12-11-18(28(40)41)16-23(19)42-26/h2-4,7-8,11-12,16,20-22,24,32,37H,5-6,9-10,13-15H2,1H3,(H,34,38)(H,40,41)(H4,30,31,33)/t20-,21+,22-,24-/m0/s1
InChIKeyUQSSDGBTOFYFKD-KHUIQGCPSA-N
MW595.73 g/mol
LogP1.39
Rot. Bonds13

About 2-[(1S,2S)-5-(diaminomethylideneamino)-1-hydroxy-2-[[(2S)-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]pentyl]-1,3-benzothiazole-6-carboxylic acid

2-[(1S,2S)-5-(diaminomethylideneamino)-1-hydroxy-2-[[(2S)-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]pentyl]-1,3-benzothiazole-6-carboxylic acid (PubChem CID 5287923) has the molecular formula C29H37N7O5S and a molecular weight of 595.73 g/mol. Its IUPAC name is 2-[(1S,2S)-5-(diaminomethylideneamino)-1-hydroxy-2-[[(2S)-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]pentyl]-1,3-benzothiazole-6-carboxylic acid.

Molecular Properties

Compound Name2-[(1S,2S)-5-(diaminomethylideneamino)-1-hydroxy-2-[[(2S)-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]pentyl]-1,3-benzothiazole-6-carboxylic acid
PubChem CID5287923
Molecular FormulaC29H37N7O5S
Molecular Weight595.73 g/mol
Exact Mass595.26
IUPAC Name2-[(1S,2S)-5-(diaminomethylideneamino)-1-hydroxy-2-[[(2S)-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]pentyl]-1,3-benzothiazole-6-carboxylic acid
SMILESCN[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)[C@H](O)c1nc2ccc(C(=O)O)cc2s1
InChIInChI=1S/C29H37N7O5S/c1-32-21(15-17-7-3-2-4-8-17)27(39)36-14-6-10-22(36)25(38)34-20(9-5-13-33-29(30)31)24(37)26-35-19-12-11-18(28(40)41)16-23(19)42-26/h2-4,7-8,11-12,16,20-22,24,32,37H,5-6,9-10,13-15H2,1H3,(H,34,38)(H,40,41)(H4,30,31,33)/t20-,21+,22-,24-/m0/s1
InChIKeyUQSSDGBTOFYFKD-KHUIQGCPSA-N
XLogP1.39
TPSA196.26 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.73
LogP ≤ 51.39
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

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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Frequently Asked Questions

What is the IUPAC name of 2-[(1S,2S)-5-(diaminomethylideneamino)-1-hydroxy-2-[[(2S)-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]pentyl]-1,3-benzothiazole-6-carboxylic acid?
The IUPAC name of 2-[(1S,2S)-5-(diaminomethylideneamino)-1-hydroxy-2-[[(2S)-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]pentyl]-1,3-benzothiazole-6-carboxylic acid (CID 5287923) is 2-[(1S,2S)-5-(diaminomethylideneamino)-1-hydroxy-2-[[(2S)-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]pentyl]-1,3-benzothiazole-6-carboxylic acid.
What is the SMILES notation for 2-[(1S,2S)-5-(diaminomethylideneamino)-1-hydroxy-2-[[(2S)-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]pentyl]-1,3-benzothiazole-6-carboxylic acid?
The canonical SMILES for 2-[(1S,2S)-5-(diaminomethylideneamino)-1-hydroxy-2-[[(2S)-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]pentyl]-1,3-benzothiazole-6-carboxylic acid is CN[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)[C@H](O)c1nc2ccc(C(=O)O)cc2s1.
What is the InChIKey of 2-[(1S,2S)-5-(diaminomethylideneamino)-1-hydroxy-2-[[(2S)-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]pentyl]-1,3-benzothiazole-6-carboxylic acid?
The InChIKey is UQSSDGBTOFYFKD-KHUIQGCPSA-N. The full InChI is InChI=1S/C29H37N7O5S/c1-32-21(15-17-7-3-2-4-8-17)27(39)36-14-6-10-22(36)25(38)34-20(9-5-13-33-29(30)31)24(37)26-35-19-12-11-18(28(40)41)16-23(19)42-26/h2-4,7-8,11-12,16,20-22,24,32,37H,5-6,9-10,13-15H2,1H3,(H,34,38)(H,40,41)(H4,30,31,33)/t20-,21+,22-,24-/m0/s1.
What are the key properties of 2-[(1S,2S)-5-(diaminomethylideneamino)-1-hydroxy-2-[[(2S)-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]pentyl]-1,3-benzothiazole-6-carboxylic acid?
2-[(1S,2S)-5-(diaminomethylideneamino)-1-hydroxy-2-[[(2S)-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]pentyl]-1,3-benzothiazole-6-carboxylic acid has a molecular weight of 595.73 g/mol, XLogP of 1.39, 13 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,2S)-5-(diaminomethylideneamino)-1-hydroxy-2-[[(2S)-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]pentyl]-1,3-benzothiazole-6-carboxylic acid is sourced from PubChem (CID 5287923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).