[3-[4-[[(3S)-4-hydrazinyl-3-methyl-4-oxobutyl]carbamoyl]-1,3-thiazol-2-yl]propyl-[3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]methyl butanoate

C30H51N7O6S — CID 130425523

About [3-[4-[[(3S)-4-hydrazinyl-3-methyl-4-oxobutyl]carbamoyl]-1,3-thiazol-2-yl]propyl-[3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]methyl butanoate

[3-[4-[[(3S)-4-hydrazinyl-3-methyl-4-oxobutyl]carbamoyl]-1,3-thiazol-2-yl]propyl-[3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]methyl butanoate (PubChem CID 130425523) has the molecular formula C30H51N7O6S and a molecular weight of 637.85 g/mol. Its IUPAC name is [3-[4-[[(3S)-4-hydrazinyl-3-methyl-4-oxobutyl]carbamoyl]-1,3-thiazol-2-yl]propyl-[3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]methyl butanoate.

Molecular Properties

• Compound Name: [3-[4-[[(3S)-4-hydrazinyl-3-methyl-4-oxobutyl]carbamoyl]-1,3-thiazol-2-yl]propyl-[3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]methyl butanoate
• PubChem CID: 130425523
• Molecular Formula: C30H51N7O6S
• Molecular Weight: 637.85 g/mol
• Exact Mass: 637.36
• IUPAC Name: [3-[4-[[(3S)-4-hydrazinyl-3-methyl-4-oxobutyl]carbamoyl]-1,3-thiazol-2-yl]propyl-[3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]methyl butanoate
• SMILES: CCCC(=O)OCN(CCCc1nc(C(=O)NCC[C@H](C)C(=O)NN)cs1)C(=O)C(NC(=O)[C@H]1CCCCN1C)C(C)CC
• InChI: InChI=1S/C30H51N7O6S/c1-6-11-25(38)43-19-37(30(42)26(20(3)7-2)34-29(41)23-12-8-9-16-36(23)5)17-10-13-24-33-22(18-44-24)28(40)32-15-14-21(4)27(39)35-31/h18,20-21,23,26H,6-17,19,31H2,1-5H3,(H,32,40)(H,34,41)(H,35,39)/t20?,21-,23+,26?/m0/s1
• InChIKey: ZRZBGTOFQQTGTF-WOHKMTIZSA-N
• XLogP: 1.97
• TPSA: 176.06 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 18
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	637.85
LogP ≤ 5	1.97
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-[4-[[(3S)-4-hydrazinyl-3-methyl-4-oxobutyl]carbamoyl]-1,3-thiazol-2-yl]propyl-[3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]methyl butanoate?

The IUPAC name of [3-[4-[[(3S)-4-hydrazinyl-3-methyl-4-oxobutyl]carbamoyl]-1,3-thiazol-2-yl]propyl-[3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]methyl butanoate (CID 130425523) is [3-[4-[[(3S)-4-hydrazinyl-3-methyl-4-oxobutyl]carbamoyl]-1,3-thiazol-2-yl]propyl-[3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]methyl butanoate.

What is the SMILES notation for [3-[4-[[(3S)-4-hydrazinyl-3-methyl-4-oxobutyl]carbamoyl]-1,3-thiazol-2-yl]propyl-[3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]methyl butanoate?

The canonical SMILES for [3-[4-[[(3S)-4-hydrazinyl-3-methyl-4-oxobutyl]carbamoyl]-1,3-thiazol-2-yl]propyl-[3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]methyl butanoate is CCCC(=O)OCN(CCCc1nc(C(=O)NCC[C@H](C)C(=O)NN)cs1)C(=O)C(NC(=O)[C@H]1CCCCN1C)C(C)CC.

What is the InChIKey of [3-[4-[[(3S)-4-hydrazinyl-3-methyl-4-oxobutyl]carbamoyl]-1,3-thiazol-2-yl]propyl-[3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]methyl butanoate?

The InChIKey is ZRZBGTOFQQTGTF-WOHKMTIZSA-N. The full InChI is InChI=1S/C30H51N7O6S/c1-6-11-25(38)43-19-37(30(42)26(20(3)7-2)34-29(41)23-12-8-9-16-36(23)5)17-10-13-24-33-22(18-44-24)28(40)32-15-14-21(4)27(39)35-31/h18,20-21,23,26H,6-17,19,31H2,1-5H3,(H,32,40)(H,34,41)(H,35,39)/t20?,21-,23+,26?/m0/s1.

What are the key properties of [3-[4-[[(3S)-4-hydrazinyl-3-methyl-4-oxobutyl]carbamoyl]-1,3-thiazol-2-yl]propyl-[3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]methyl butanoate?

[3-[4-[[(3S)-4-hydrazinyl-3-methyl-4-oxobutyl]carbamoyl]-1,3-thiazol-2-yl]propyl-[3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]methyl butanoate has a molecular weight of 637.85 g/mol, XLogP of 1.97, 18 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[4-[[(3S)-4-hydrazinyl-3-methyl-4-oxobutyl]carbamoyl]-1,3-thiazol-2-yl]propyl-[3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]methyl butanoate is sourced from PubChem (CID 130425523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).