benzyl N-[1-[[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate

C26H32N6O4S — CID 46882063

About benzyl N-[1-[[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate

benzyl N-[1-[[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 46882063) has the molecular formula C26H32N6O4S and a molecular weight of 524.65 g/mol. Its IUPAC name is benzyl N-[1-[[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[1-[[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 46882063
• Molecular Formula: C26H32N6O4S
• Molecular Weight: 524.65 g/mol
• Exact Mass: 524.22
• IUPAC Name: benzyl N-[1-[[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: CC(C)C(NC(=O)OCc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)c1nc2ccccc2s1
• InChI: InChI=1S/C26H32N6O4S/c1-16(2)21(32-26(35)36-15-17-9-4-3-5-10-17)23(34)30-19(12-8-14-29-25(27)28)22(33)24-31-18-11-6-7-13-20(18)37-24/h3-7,9-11,13,16,19,21H,8,12,14-15H2,1-2H3,(H,30,34)(H,32,35)(H4,27,28,29)/t19-,21?/m0/s1
• InChIKey: MJNLRXMOZWFUEW-ZQRQZVKFSA-N
• XLogP: 2.97
• TPSA: 161.79 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.65
LogP ≤ 5	2.97
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

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'}

Frequently Asked Questions

What is the IUPAC name of benzyl N-[1-[[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of benzyl N-[1-[[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate (CID 46882063) is benzyl N-[1-[[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for benzyl N-[1-[[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for benzyl N-[1-[[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate is CC(C)C(NC(=O)OCc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)c1nc2ccccc2s1.

What is the InChIKey of benzyl N-[1-[[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is MJNLRXMOZWFUEW-ZQRQZVKFSA-N. The full InChI is InChI=1S/C26H32N6O4S/c1-16(2)21(32-26(35)36-15-17-9-4-3-5-10-17)23(34)30-19(12-8-14-29-25(27)28)22(33)24-31-18-11-6-7-13-20(18)37-24/h3-7,9-11,13,16,19,21H,8,12,14-15H2,1-2H3,(H,30,34)(H,32,35)(H4,27,28,29)/t19-,21?/m0/s1.

What are the key properties of benzyl N-[1-[[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?

benzyl N-[1-[[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 524.65 g/mol, XLogP of 2.97, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[1-[[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 46882063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).