[(1R,3R)-4-methyl-3-[[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-(pentoxymethyl)amino]-1-[4-[[(2R,4S)-4-methyl-5-oxo-1-phenyl-5-[2-[2-(pyridin-2-yldisulfanyl)ethoxycarbonyl]hydrazinyl]pentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]pentyl] acetate

C51H76N8O9S3 — CID 118669384

About [(1R,3R)-4-methyl-3-[[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-(pentoxymethyl)amino]-1-[4-[[(2R,4S)-4-methyl-5-oxo-1-phenyl-5-[2-[2-(pyridin-2-yldisulfanyl)ethoxycarbonyl]hydrazinyl]pentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]pentyl] acetate

[(1R,3R)-4-methyl-3-[[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-(pentoxymethyl)amino]-1-[4-[[(2R,4S)-4-methyl-5-oxo-1-phenyl-5-[2-[2-(pyridin-2-yldisulfanyl)ethoxycarbonyl]hydrazinyl]pentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]pentyl] acetate (PubChem CID 118669384) has the molecular formula C51H76N8O9S3 and a molecular weight of 1041.42 g/mol. Its IUPAC name is [(1R,3R)-4-methyl-3-[[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-(pentoxymethyl)amino]-1-[4-[[(2R,4S)-4-methyl-5-oxo-1-phenyl-5-[2-[2-(pyridin-2-yldisulfanyl)ethoxycarbonyl]hydrazinyl]pentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]pentyl] acetate.

Molecular Properties

• Compound Name: [(1R,3R)-4-methyl-3-[[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-(pentoxymethyl)amino]-1-[4-[[(2R,4S)-4-methyl-5-oxo-1-phenyl-5-[2-[2-(pyridin-2-yldisulfanyl)ethoxycarbonyl]hydrazinyl]pentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]pentyl] acetate
• PubChem CID: 118669384
• Molecular Formula: C51H76N8O9S3
• Molecular Weight: 1041.42 g/mol
• Exact Mass: 1040.49
• IUPAC Name: [(1R,3R)-4-methyl-3-[[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-(pentoxymethyl)amino]-1-[4-[[(2R,4S)-4-methyl-5-oxo-1-phenyl-5-[2-[2-(pyridin-2-yldisulfanyl)ethoxycarbonyl]hydrazinyl]pentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]pentyl] acetate
• SMILES: CCCCCOCN(C(=O)[C@@H](NC(=O)[C@H]1CCCCN1C)C(C)CC)[C@H](C[C@@H](OC(C)=O)c1nc(C(=O)N[C@@H](Cc2ccccc2)C[C@H](C)C(=O)NNC(=O)OCCSSc2ccccn2)cs1)C(C)C
• InChI: InChI=1S/C51H76N8O9S3/c1-9-11-19-26-66-33-59(50(64)45(35(5)10-2)55-48(63)41-22-16-18-25-58(41)8)42(34(3)4)31-43(68-37(7)60)49-54-40(32-69-49)47(62)53-39(30-38-20-13-12-14-21-38)29-36(6)46(61)56-57-51(65)67-27-28-70-71-44-23-15-17-24-52-44/h12-15,17,20-21,23-24,32,34-36,39,41-43,45H,9-11,16,18-19,22,25-31,33H2,1-8H3,(H,53,62)(H,55,63)(H,56,61)(H,57,65)/t35?,36-,39+,41+,42+,43+,45-/m0/s1
• InChIKey: SRDLPRQKYPJNFO-QKZOAVFSSA-N
• XLogP: 8.13
• TPSA: 210.49 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 29
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1041.42
LogP ≤ 5	8.13
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1R,3R)-4-methyl-3-[[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-(pentoxymethyl)amino]-1-[4-[[(2R,4S)-4-methyl-5-oxo-1-phenyl-5-[2-[2-(pyridin-2-yldisulfanyl)ethoxycarbonyl]hydrazinyl]pentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]pentyl] acetate?

The IUPAC name of [(1R,3R)-4-methyl-3-[[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-(pentoxymethyl)amino]-1-[4-[[(2R,4S)-4-methyl-5-oxo-1-phenyl-5-[2-[2-(pyridin-2-yldisulfanyl)ethoxycarbonyl]hydrazinyl]pentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]pentyl] acetate (CID 118669384) is [(1R,3R)-4-methyl-3-[[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-(pentoxymethyl)amino]-1-[4-[[(2R,4S)-4-methyl-5-oxo-1-phenyl-5-[2-[2-(pyridin-2-yldisulfanyl)ethoxycarbonyl]hydrazinyl]pentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]pentyl] acetate.

What is the SMILES notation for [(1R,3R)-4-methyl-3-[[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-(pentoxymethyl)amino]-1-[4-[[(2R,4S)-4-methyl-5-oxo-1-phenyl-5-[2-[2-(pyridin-2-yldisulfanyl)ethoxycarbonyl]hydrazinyl]pentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]pentyl] acetate?

The canonical SMILES for [(1R,3R)-4-methyl-3-[[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-(pentoxymethyl)amino]-1-[4-[[(2R,4S)-4-methyl-5-oxo-1-phenyl-5-[2-[2-(pyridin-2-yldisulfanyl)ethoxycarbonyl]hydrazinyl]pentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]pentyl] acetate is CCCCCOCN(C(=O)[C@@H](NC(=O)[C@H]1CCCCN1C)C(C)CC)[C@H](C[C@@H](OC(C)=O)c1nc(C(=O)N[C@@H](Cc2ccccc2)C[C@H](C)C(=O)NNC(=O)OCCSSc2ccccn2)cs1)C(C)C.

What is the InChIKey of [(1R,3R)-4-methyl-3-[[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-(pentoxymethyl)amino]-1-[4-[[(2R,4S)-4-methyl-5-oxo-1-phenyl-5-[2-[2-(pyridin-2-yldisulfanyl)ethoxycarbonyl]hydrazinyl]pentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]pentyl] acetate?

The InChIKey is SRDLPRQKYPJNFO-QKZOAVFSSA-N. The full InChI is InChI=1S/C51H76N8O9S3/c1-9-11-19-26-66-33-59(50(64)45(35(5)10-2)55-48(63)41-22-16-18-25-58(41)8)42(34(3)4)31-43(68-37(7)60)49-54-40(32-69-49)47(62)53-39(30-38-20-13-12-14-21-38)29-36(6)46(61)56-57-51(65)67-27-28-70-71-44-23-15-17-24-52-44/h12-15,17,20-21,23-24,32,34-36,39,41-43,45H,9-11,16,18-19,22,25-31,33H2,1-8H3,(H,53,62)(H,55,63)(H,56,61)(H,57,65)/t35?,36-,39+,41+,42+,43+,45-/m0/s1.

What are the key properties of [(1R,3R)-4-methyl-3-[[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-(pentoxymethyl)amino]-1-[4-[[(2R,4S)-4-methyl-5-oxo-1-phenyl-5-[2-[2-(pyridin-2-yldisulfanyl)ethoxycarbonyl]hydrazinyl]pentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]pentyl] acetate?

[(1R,3R)-4-methyl-3-[[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-(pentoxymethyl)amino]-1-[4-[[(2R,4S)-4-methyl-5-oxo-1-phenyl-5-[2-[2-(pyridin-2-yldisulfanyl)ethoxycarbonyl]hydrazinyl]pentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]pentyl] acetate has a molecular weight of 1041.42 g/mol, XLogP of 8.13, 29 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,3R)-4-methyl-3-[[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-(pentoxymethyl)amino]-1-[4-[[(2R,4S)-4-methyl-5-oxo-1-phenyl-5-[2-[2-(pyridin-2-yldisulfanyl)ethoxycarbonyl]hydrazinyl]pentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]pentyl] acetate is sourced from PubChem (CID 118669384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).