(2S)-N-[5-(diaminomethylideneamino)-1-[6-(hydroxymethyl)-1,3-benzothiazol-2-yl]-1-oxopentan-2-yl]-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide

C29H37N7O4S — CID 23646611

IUPAC(2S)-N-[5-(diaminomethylideneamino)-1-[6-(hydroxymethyl)-1,3-benzothiazol-2-yl]-1-oxopentan-2-yl]-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide
SMILESCN[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NC(CCCN=C(N)N)C(=O)c1nc2ccc(CO)cc2s1
InChIInChI=1S/C29H37N7O4S/c1-32-22(15-18-7-3-2-4-8-18)28(40)36-14-6-10-23(36)26(39)34-21(9-5-13-33-29(30)31)25(38)27-35-20-12-11-19(17-37)16-24(20)41-27/h2-4,7-8,11-12,16,21-23,32,37H,5-6,9-10,13-15,17H2,1H3,(H,34,39)(H4,30,31,33)/t21?,22-,23+/m1/s1
InChIKeyJOZFYQFQVKXWOD-NRSZHQCHSA-N
MW579.73 g/mol
LogP1.33
Rot. Bonds13

About (2S)-N-[5-(diaminomethylideneamino)-1-[6-(hydroxymethyl)-1,3-benzothiazol-2-yl]-1-oxopentan-2-yl]-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide

(2S)-N-[5-(diaminomethylideneamino)-1-[6-(hydroxymethyl)-1,3-benzothiazol-2-yl]-1-oxopentan-2-yl]-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide (PubChem CID 23646611) has the molecular formula C29H37N7O4S and a molecular weight of 579.73 g/mol. Its IUPAC name is (2S)-N-[5-(diaminomethylideneamino)-1-[6-(hydroxymethyl)-1,3-benzothiazol-2-yl]-1-oxopentan-2-yl]-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[5-(diaminomethylideneamino)-1-[6-(hydroxymethyl)-1,3-benzothiazol-2-yl]-1-oxopentan-2-yl]-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide
PubChem CID23646611
Molecular FormulaC29H37N7O4S
Molecular Weight579.73 g/mol
Exact Mass579.26
IUPAC Name(2S)-N-[5-(diaminomethylideneamino)-1-[6-(hydroxymethyl)-1,3-benzothiazol-2-yl]-1-oxopentan-2-yl]-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide
SMILESCN[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NC(CCCN=C(N)N)C(=O)c1nc2ccc(CO)cc2s1
InChIInChI=1S/C29H37N7O4S/c1-32-22(15-18-7-3-2-4-8-18)28(40)36-14-6-10-23(36)26(39)34-21(9-5-13-33-29(30)31)25(38)27-35-20-12-11-19(17-37)16-24(20)41-27/h2-4,7-8,11-12,16,21-23,32,37H,5-6,9-10,13-15,17H2,1H3,(H,34,39)(H4,30,31,33)/t21?,22-,23+/m1/s1
InChIKeyJOZFYQFQVKXWOD-NRSZHQCHSA-N
XLogP1.33
TPSA176.03 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.73
LogP ≤ 51.33
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 (2S)-N-[5-(diaminomethylideneamino)-1-[6-(hydroxymethyl)-1,3-benzothiazol-2-yl]-1-oxopentan-2-yl]-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[5-(diaminomethylideneamino)-1-[6-(hydroxymethyl)-1,3-benzothiazol-2-yl]-1-oxopentan-2-yl]-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide (CID 23646611) is (2S)-N-[5-(diaminomethylideneamino)-1-[6-(hydroxymethyl)-1,3-benzothiazol-2-yl]-1-oxopentan-2-yl]-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[5-(diaminomethylideneamino)-1-[6-(hydroxymethyl)-1,3-benzothiazol-2-yl]-1-oxopentan-2-yl]-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[5-(diaminomethylideneamino)-1-[6-(hydroxymethyl)-1,3-benzothiazol-2-yl]-1-oxopentan-2-yl]-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide is CN[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NC(CCCN=C(N)N)C(=O)c1nc2ccc(CO)cc2s1.
What is the InChIKey of (2S)-N-[5-(diaminomethylideneamino)-1-[6-(hydroxymethyl)-1,3-benzothiazol-2-yl]-1-oxopentan-2-yl]-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide?
The InChIKey is JOZFYQFQVKXWOD-NRSZHQCHSA-N. The full InChI is InChI=1S/C29H37N7O4S/c1-32-22(15-18-7-3-2-4-8-18)28(40)36-14-6-10-23(36)26(39)34-21(9-5-13-33-29(30)31)25(38)27-35-20-12-11-19(17-37)16-24(20)41-27/h2-4,7-8,11-12,16,21-23,32,37H,5-6,9-10,13-15,17H2,1H3,(H,34,39)(H4,30,31,33)/t21?,22-,23+/m1/s1.
What are the key properties of (2S)-N-[5-(diaminomethylideneamino)-1-[6-(hydroxymethyl)-1,3-benzothiazol-2-yl]-1-oxopentan-2-yl]-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide?
(2S)-N-[5-(diaminomethylideneamino)-1-[6-(hydroxymethyl)-1,3-benzothiazol-2-yl]-1-oxopentan-2-yl]-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide has a molecular weight of 579.73 g/mol, XLogP of 1.33, 13 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[5-(diaminomethylideneamino)-1-[6-(hydroxymethyl)-1,3-benzothiazol-2-yl]-1-oxopentan-2-yl]-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 23646611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).