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

C43H70N6O6S2 — CID 139356251

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

N-[(4S)-1-(4-hydroxyphenyl)-4-methyl-5-oxo-5-(2-sulfanylethylamino)pentan-2-yl]-2-[(1R,3R)-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-propylamino]-1-propoxypentyl]-1,3-thiazole-4-carboxamide (PubChem CID 139356251) has the molecular formula C43H70N6O6S2 and a molecular weight of 831.20 g/mol. Its IUPAC name is N-[(4S)-1-(4-hydroxyphenyl)-4-methyl-5-oxo-5-(2-sulfanylethylamino)pentan-2-yl]-2-[(1R,3R)-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-propylamino]-1-propoxypentyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[(4S)-1-(4-hydroxyphenyl)-4-methyl-5-oxo-5-(2-sulfanylethylamino)pentan-2-yl]-2-[(1R,3R)-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-propylamino]-1-propoxypentyl]-1,3-thiazole-4-carboxamide
• PubChem CID: 139356251
• Molecular Formula: C43H70N6O6S2
• Molecular Weight: 831.20 g/mol
• Exact Mass: 830.48
• IUPAC Name: N-[(4S)-1-(4-hydroxyphenyl)-4-methyl-5-oxo-5-(2-sulfanylethylamino)pentan-2-yl]-2-[(1R,3R)-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-propylamino]-1-propoxypentyl]-1,3-thiazole-4-carboxamide
• SMILES: CCCO[C@H](C[C@H](C(C)C)N(CCC)C(=O)[C@@H](NC(=O)[C@H]1CCCCN1C)[C@@H](C)CC)c1nc(C(=O)NC(Cc2ccc(O)cc2)C[C@H](C)C(=O)NCCS)cs1
• InChI: InChI=1S/C43H70N6O6S2/c1-9-20-49(43(54)38(29(6)11-3)47-41(53)35-14-12-13-21-48(35)8)36(28(4)5)26-37(55-22-10-2)42-46-34(27-57-42)40(52)45-32(24-30(7)39(51)44-19-23-56)25-31-15-17-33(50)18-16-31/h15-18,27-30,32,35-38,50,56H,9-14,19-26H2,1-8H3,(H,44,51)(H,45,52)(H,47,53)/t29-,30-,32?,35+,36+,37+,38-/m0/s1
• InChIKey: FSQHDNPDYSBFEO-CKKUBPLVSA-N
• XLogP: 6.40
• TPSA: 153.20 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 24
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	831.20
LogP ≤ 5	6.40
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of N-[(4S)-1-(4-hydroxyphenyl)-4-methyl-5-oxo-5-(2-sulfanylethylamino)pentan-2-yl]-2-[(1R,3R)-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-propylamino]-1-propoxypentyl]-1,3-thiazole-4-carboxamide (CID 139356251) is N-[(4S)-1-(4-hydroxyphenyl)-4-methyl-5-oxo-5-(2-sulfanylethylamino)pentan-2-yl]-2-[(1R,3R)-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-propylamino]-1-propoxypentyl]-1,3-thiazole-4-carboxamide.

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

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

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

The InChIKey is FSQHDNPDYSBFEO-CKKUBPLVSA-N. The full InChI is InChI=1S/C43H70N6O6S2/c1-9-20-49(43(54)38(29(6)11-3)47-41(53)35-14-12-13-21-48(35)8)36(28(4)5)26-37(55-22-10-2)42-46-34(27-57-42)40(52)45-32(24-30(7)39(51)44-19-23-56)25-31-15-17-33(50)18-16-31/h15-18,27-30,32,35-38,50,56H,9-14,19-26H2,1-8H3,(H,44,51)(H,45,52)(H,47,53)/t29-,30-,32?,35+,36+,37+,38-/m0/s1.

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

N-[(4S)-1-(4-hydroxyphenyl)-4-methyl-5-oxo-5-(2-sulfanylethylamino)pentan-2-yl]-2-[(1R,3R)-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-propylamino]-1-propoxypentyl]-1,3-thiazole-4-carboxamide has a molecular weight of 831.20 g/mol, XLogP of 6.40, 24 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4S)-1-(4-hydroxyphenyl)-4-methyl-5-oxo-5-(2-sulfanylethylamino)pentan-2-yl]-2-[(1R,3R)-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-propylamino]-1-propoxypentyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 139356251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).