N-[(2R,4S)-1-(4-hydroxyphenyl)-4-methyl-5-oxo-5-[2-(pyridin-2-yldisulfanyl)ethylamino]pentan-2-yl]-2-[(1R,3R)-4-methyl-3-[methyl-[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-1-propoxypentyl]-1,3-thiazole-4-carboxamide

C46H69N7O6S3 — CID 139356397

About N-[(2R,4S)-1-(4-hydroxyphenyl)-4-methyl-5-oxo-5-[2-(pyridin-2-yldisulfanyl)ethylamino]pentan-2-yl]-2-[(1R,3R)-4-methyl-3-[methyl-[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-1-propoxypentyl]-1,3-thiazole-4-carboxamide

N-[(2R,4S)-1-(4-hydroxyphenyl)-4-methyl-5-oxo-5-[2-(pyridin-2-yldisulfanyl)ethylamino]pentan-2-yl]-2-[(1R,3R)-4-methyl-3-[methyl-[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-1-propoxypentyl]-1,3-thiazole-4-carboxamide (PubChem CID 139356397) has the molecular formula C46H69N7O6S3 and a molecular weight of 912.30 g/mol. Its IUPAC name is N-[(2R,4S)-1-(4-hydroxyphenyl)-4-methyl-5-oxo-5-[2-(pyridin-2-yldisulfanyl)ethylamino]pentan-2-yl]-2-[(1R,3R)-4-methyl-3-[methyl-[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-1-propoxypentyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[(2R,4S)-1-(4-hydroxyphenyl)-4-methyl-5-oxo-5-[2-(pyridin-2-yldisulfanyl)ethylamino]pentan-2-yl]-2-[(1R,3R)-4-methyl-3-[methyl-[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-1-propoxypentyl]-1,3-thiazole-4-carboxamide
• PubChem CID: 139356397
• Molecular Formula: C46H69N7O6S3
• Molecular Weight: 912.30 g/mol
• Exact Mass: 911.45
• IUPAC Name: N-[(2R,4S)-1-(4-hydroxyphenyl)-4-methyl-5-oxo-5-[2-(pyridin-2-yldisulfanyl)ethylamino]pentan-2-yl]-2-[(1R,3R)-4-methyl-3-[methyl-[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-1-propoxypentyl]-1,3-thiazole-4-carboxamide
• SMILES: CCCO[C@H](C[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H]1CCCCN1C)C(C)CC)c1nc(C(=O)N[C@@H](Cc2ccc(O)cc2)C[C@H](C)C(=O)NCCSSc2ccccn2)cs1
• InChI: InChI=1S/C46H69N7O6S3/c1-9-24-59-39(28-38(30(3)4)53(8)46(58)41(31(5)10-2)51-44(57)37-15-12-14-23-52(37)7)45-50-36(29-60-45)43(56)49-34(27-33-17-19-35(54)20-18-33)26-32(6)42(55)48-22-25-61-62-40-16-11-13-21-47-40/h11,13,16-21,29-32,34,37-39,41,54H,9-10,12,14-15,22-28H2,1-8H3,(H,48,55)(H,49,56)(H,51,57)/t31?,32-,34+,37+,38+,39+,41-/m0/s1
• InChIKey: QDVFCORVAYHQPK-OZGBPMDCSA-N
• XLogP: 7.52
• TPSA: 166.09 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 25
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	912.30
LogP ≤ 5	7.52
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2R,4S)-1-(4-hydroxyphenyl)-4-methyl-5-oxo-5-[2-(pyridin-2-yldisulfanyl)ethylamino]pentan-2-yl]-2-[(1R,3R)-4-methyl-3-[methyl-[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-1-propoxypentyl]-1,3-thiazole-4-carboxamide?

The IUPAC name of N-[(2R,4S)-1-(4-hydroxyphenyl)-4-methyl-5-oxo-5-[2-(pyridin-2-yldisulfanyl)ethylamino]pentan-2-yl]-2-[(1R,3R)-4-methyl-3-[methyl-[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-1-propoxypentyl]-1,3-thiazole-4-carboxamide (CID 139356397) is N-[(2R,4S)-1-(4-hydroxyphenyl)-4-methyl-5-oxo-5-[2-(pyridin-2-yldisulfanyl)ethylamino]pentan-2-yl]-2-[(1R,3R)-4-methyl-3-[methyl-[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-1-propoxypentyl]-1,3-thiazole-4-carboxamide.

What is the SMILES notation for N-[(2R,4S)-1-(4-hydroxyphenyl)-4-methyl-5-oxo-5-[2-(pyridin-2-yldisulfanyl)ethylamino]pentan-2-yl]-2-[(1R,3R)-4-methyl-3-[methyl-[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-1-propoxypentyl]-1,3-thiazole-4-carboxamide?

The canonical SMILES for N-[(2R,4S)-1-(4-hydroxyphenyl)-4-methyl-5-oxo-5-[2-(pyridin-2-yldisulfanyl)ethylamino]pentan-2-yl]-2-[(1R,3R)-4-methyl-3-[methyl-[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-1-propoxypentyl]-1,3-thiazole-4-carboxamide is CCCO[C@H](C[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H]1CCCCN1C)C(C)CC)c1nc(C(=O)N[C@@H](Cc2ccc(O)cc2)C[C@H](C)C(=O)NCCSSc2ccccn2)cs1.

What is the InChIKey of N-[(2R,4S)-1-(4-hydroxyphenyl)-4-methyl-5-oxo-5-[2-(pyridin-2-yldisulfanyl)ethylamino]pentan-2-yl]-2-[(1R,3R)-4-methyl-3-[methyl-[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-1-propoxypentyl]-1,3-thiazole-4-carboxamide?

The InChIKey is QDVFCORVAYHQPK-OZGBPMDCSA-N. The full InChI is InChI=1S/C46H69N7O6S3/c1-9-24-59-39(28-38(30(3)4)53(8)46(58)41(31(5)10-2)51-44(57)37-15-12-14-23-52(37)7)45-50-36(29-60-45)43(56)49-34(27-33-17-19-35(54)20-18-33)26-32(6)42(55)48-22-25-61-62-40-16-11-13-21-47-40/h11,13,16-21,29-32,34,37-39,41,54H,9-10,12,14-15,22-28H2,1-8H3,(H,48,55)(H,49,56)(H,51,57)/t31?,32-,34+,37+,38+,39+,41-/m0/s1.

What are the key properties of N-[(2R,4S)-1-(4-hydroxyphenyl)-4-methyl-5-oxo-5-[2-(pyridin-2-yldisulfanyl)ethylamino]pentan-2-yl]-2-[(1R,3R)-4-methyl-3-[methyl-[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-1-propoxypentyl]-1,3-thiazole-4-carboxamide?

N-[(2R,4S)-1-(4-hydroxyphenyl)-4-methyl-5-oxo-5-[2-(pyridin-2-yldisulfanyl)ethylamino]pentan-2-yl]-2-[(1R,3R)-4-methyl-3-[methyl-[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-1-propoxypentyl]-1,3-thiazole-4-carboxamide has a molecular weight of 912.30 g/mol, XLogP of 7.52, 25 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R,4S)-1-(4-hydroxyphenyl)-4-methyl-5-oxo-5-[2-(pyridin-2-yldisulfanyl)ethylamino]pentan-2-yl]-2-[(1R,3R)-4-methyl-3-[methyl-[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-1-propoxypentyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 139356397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).