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

C29H35N7O5S — CID 11376816

IUPAC2-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]-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(=O)c1nc2ccc(C(=O)O)cc2s1
InChIInChI=1S/C29H35N7O5S/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/h2-4,7-8,11-12,16,20-22,32H,5-6,9-10,13-15H2,1H3,(H,34,38)(H,40,41)(H4,30,31,33)/t20-,21+,22-/m0/s1
InChIKeyXNPQCHOSZVJBHP-BDTNDASRSA-N
MW593.71 g/mol
LogP1.54
Rot. Bonds13

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

2-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]-1,3-benzothiazole-6-carboxylic acid (PubChem CID 11376816) has the molecular formula C29H35N7O5S and a molecular weight of 593.71 g/mol. Its IUPAC name is 2-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]-1,3-benzothiazole-6-carboxylic acid.

Molecular Properties

Compound Name2-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]-1,3-benzothiazole-6-carboxylic acid
PubChem CID11376816
Molecular FormulaC29H35N7O5S
Molecular Weight593.71 g/mol
Exact Mass593.24
IUPAC Name2-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]-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(=O)c1nc2ccc(C(=O)O)cc2s1
InChIInChI=1S/C29H35N7O5S/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/h2-4,7-8,11-12,16,20-22,32H,5-6,9-10,13-15H2,1H3,(H,34,38)(H,40,41)(H4,30,31,33)/t20-,21+,22-/m0/s1
InChIKeyXNPQCHOSZVJBHP-BDTNDASRSA-N
XLogP1.54
TPSA193.10 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500593.71
LogP ≤ 51.54
H-Bond Donors ≤ 55
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-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]-1,3-benzothiazole-6-carboxylic acid?
The IUPAC name of 2-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]-1,3-benzothiazole-6-carboxylic acid (CID 11376816) is 2-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]-1,3-benzothiazole-6-carboxylic acid.
What is the SMILES notation for 2-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]-1,3-benzothiazole-6-carboxylic acid?
The canonical SMILES for 2-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]-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(=O)c1nc2ccc(C(=O)O)cc2s1.
What is the InChIKey of 2-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]-1,3-benzothiazole-6-carboxylic acid?
The InChIKey is XNPQCHOSZVJBHP-BDTNDASRSA-N. The full InChI is InChI=1S/C29H35N7O5S/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/h2-4,7-8,11-12,16,20-22,32H,5-6,9-10,13-15H2,1H3,(H,34,38)(H,40,41)(H4,30,31,33)/t20-,21+,22-/m0/s1.
What are the key properties of 2-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]-1,3-benzothiazole-6-carboxylic acid?
2-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]-1,3-benzothiazole-6-carboxylic acid has a molecular weight of 593.71 g/mol, XLogP of 1.54, 13 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]-1,3-benzothiazole-6-carboxylic acid is sourced from PubChem (CID 11376816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).