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

C29H37N7O3S — CID 23646594

IUPAC(2S)-N-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]piperidine-2-carboxamide
SMILESCN[C@H](Cc1ccccc1)C(=O)N1CCCC[C@H]1C(=O)NC(CCCN=C(N)N)C(=O)c1nc2ccccc2s1
InChIInChI=1S/C29H37N7O3S/c1-32-22(18-19-10-3-2-4-11-19)28(39)36-17-8-7-14-23(36)26(38)34-21(13-9-16-33-29(30)31)25(37)27-35-20-12-5-6-15-24(20)40-27/h2-6,10-12,15,21-23,32H,7-9,13-14,16-18H2,1H3,(H,34,38)(H4,30,31,33)/t21?,22-,23+/m1/s1
InChIKeyWRJTZUWGNKJTID-NRSZHQCHSA-N
MW563.73 g/mol
LogP2.23
Rot. Bonds12

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

(2S)-N-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]piperidine-2-carboxamide (PubChem CID 23646594) has the molecular formula C29H37N7O3S and a molecular weight of 563.73 g/mol. Its IUPAC name is (2S)-N-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]piperidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]piperidine-2-carboxamide
PubChem CID23646594
Molecular FormulaC29H37N7O3S
Molecular Weight563.73 g/mol
Exact Mass563.27
IUPAC Name(2S)-N-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]piperidine-2-carboxamide
SMILESCN[C@H](Cc1ccccc1)C(=O)N1CCCC[C@H]1C(=O)NC(CCCN=C(N)N)C(=O)c1nc2ccccc2s1
InChIInChI=1S/C29H37N7O3S/c1-32-22(18-19-10-3-2-4-11-19)28(39)36-17-8-7-14-23(36)26(38)34-21(13-9-16-33-29(30)31)25(37)27-35-20-12-5-6-15-24(20)40-27/h2-6,10-12,15,21-23,32H,7-9,13-14,16-18H2,1H3,(H,34,38)(H4,30,31,33)/t21?,22-,23+/m1/s1
InChIKeyWRJTZUWGNKJTID-NRSZHQCHSA-N
XLogP2.23
TPSA155.80 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.73
LogP ≤ 52.23
H-Bond Donors ≤ 54
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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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]piperidine-2-carboxamide?
The IUPAC name of (2S)-N-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]piperidine-2-carboxamide (CID 23646594) is (2S)-N-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]piperidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]piperidine-2-carboxamide?
The canonical SMILES for (2S)-N-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]piperidine-2-carboxamide is CN[C@H](Cc1ccccc1)C(=O)N1CCCC[C@H]1C(=O)NC(CCCN=C(N)N)C(=O)c1nc2ccccc2s1.
What is the InChIKey of (2S)-N-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]piperidine-2-carboxamide?
The InChIKey is WRJTZUWGNKJTID-NRSZHQCHSA-N. The full InChI is InChI=1S/C29H37N7O3S/c1-32-22(18-19-10-3-2-4-11-19)28(39)36-17-8-7-14-23(36)26(38)34-21(13-9-16-33-29(30)31)25(37)27-35-20-12-5-6-15-24(20)40-27/h2-6,10-12,15,21-23,32H,7-9,13-14,16-18H2,1H3,(H,34,38)(H4,30,31,33)/t21?,22-,23+/m1/s1.
What are the key properties of (2S)-N-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]piperidine-2-carboxamide?
(2S)-N-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]piperidine-2-carboxamide has a molecular weight of 563.73 g/mol, XLogP of 2.23, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]piperidine-2-carboxamide is sourced from PubChem (CID 23646594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).