(2S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-benzoylpyrrolidine-2-carboxamide

C25H28N6O3S — CID 11039321

IUPAC(2S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-benzoylpyrrolidine-2-carboxamide
SMILESNC(N)=NCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)c1ccccc1)C(=O)c1nc2ccccc2s1
InChIInChI=1S/C25H28N6O3S/c26-25(27)28-14-6-11-18(21(32)23-30-17-10-4-5-13-20(17)35-23)29-22(33)19-12-7-15-31(19)24(34)16-8-2-1-3-9-16/h1-5,8-10,13,18-19H,6-7,11-12,14-15H2,(H,29,33)(H4,26,27,28)/t18-,19-/m0/s1
InChIKeyHXZRXFMFWPBVCY-OALUTQOASA-N
MW492.61 g/mol
LogP2.32
Rot. Bonds9

About (2S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-benzoylpyrrolidine-2-carboxamide

(2S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-benzoylpyrrolidine-2-carboxamide (PubChem CID 11039321) has the molecular formula C25H28N6O3S and a molecular weight of 492.61 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-benzoylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-benzoylpyrrolidine-2-carboxamide
PubChem CID11039321
Molecular FormulaC25H28N6O3S
Molecular Weight492.61 g/mol
Exact Mass492.19
IUPAC Name(2S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-benzoylpyrrolidine-2-carboxamide
SMILESNC(N)=NCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)c1ccccc1)C(=O)c1nc2ccccc2s1
InChIInChI=1S/C25H28N6O3S/c26-25(27)28-14-6-11-18(21(32)23-30-17-10-4-5-13-20(17)35-23)29-22(33)19-12-7-15-31(19)24(34)16-8-2-1-3-9-16/h1-5,8-10,13,18-19H,6-7,11-12,14-15H2,(H,29,33)(H4,26,27,28)/t18-,19-/m0/s1
InChIKeyHXZRXFMFWPBVCY-OALUTQOASA-N
XLogP2.32
TPSA143.77 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.61
LogP ≤ 52.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-benzoylpyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-benzoylpyrrolidine-2-carboxamide (CID 11039321) is (2S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-benzoylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-benzoylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-benzoylpyrrolidine-2-carboxamide is NC(N)=NCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)c1ccccc1)C(=O)c1nc2ccccc2s1.
What is the InChIKey of (2S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-benzoylpyrrolidine-2-carboxamide?
The InChIKey is HXZRXFMFWPBVCY-OALUTQOASA-N. The full InChI is InChI=1S/C25H28N6O3S/c26-25(27)28-14-6-11-18(21(32)23-30-17-10-4-5-13-20(17)35-23)29-22(33)19-12-7-15-31(19)24(34)16-8-2-1-3-9-16/h1-5,8-10,13,18-19H,6-7,11-12,14-15H2,(H,29,33)(H4,26,27,28)/t18-,19-/m0/s1.
What are the key properties of (2S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-benzoylpyrrolidine-2-carboxamide?
(2S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-benzoylpyrrolidine-2-carboxamide has a molecular weight of 492.61 g/mol, XLogP of 2.32, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-benzoylpyrrolidine-2-carboxamide is sourced from PubChem (CID 11039321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).