N-[(2R,4S)-5-hydrazinyl-1-(4-hydroxyphenyl)-4-methyl-5-oxopentan-2-yl]-2-[(2R,4R)-4-[methoxymethyl-[(2S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]-5-methylhexan-2-yl]-1,3-thiazole-4-carboxamide

C39H62N6O6S — CID 158976655

About N-[(2R,4S)-5-hydrazinyl-1-(4-hydroxyphenyl)-4-methyl-5-oxopentan-2-yl]-2-[(2R,4R)-4-[methoxymethyl-[(2S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]-5-methylhexan-2-yl]-1,3-thiazole-4-carboxamide

N-[(2R,4S)-5-hydrazinyl-1-(4-hydroxyphenyl)-4-methyl-5-oxopentan-2-yl]-2-[(2R,4R)-4-[methoxymethyl-[(2S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]-5-methylhexan-2-yl]-1,3-thiazole-4-carboxamide (PubChem CID 158976655) has the molecular formula C39H62N6O6S and a molecular weight of 743.03 g/mol. Its IUPAC name is N-[(2R,4S)-5-hydrazinyl-1-(4-hydroxyphenyl)-4-methyl-5-oxopentan-2-yl]-2-[(2R,4R)-4-[methoxymethyl-[(2S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]-5-methylhexan-2-yl]-1,3-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[(2R,4S)-5-hydrazinyl-1-(4-hydroxyphenyl)-4-methyl-5-oxopentan-2-yl]-2-[(2R,4R)-4-[methoxymethyl-[(2S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]-5-methylhexan-2-yl]-1,3-thiazole-4-carboxamide
• PubChem CID: 158976655
• Molecular Formula: C39H62N6O6S
• Molecular Weight: 743.03 g/mol
• Exact Mass: 742.45
• IUPAC Name: N-[(2R,4S)-5-hydrazinyl-1-(4-hydroxyphenyl)-4-methyl-5-oxopentan-2-yl]-2-[(2R,4R)-4-[methoxymethyl-[(2S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]-5-methylhexan-2-yl]-1,3-thiazole-4-carboxamide
• SMILES: CCC(C)[C@H](CC(=O)[C@H]1CCCCN1C)C(=O)N(COC)[C@H](C[C@@H](C)c1nc(C(=O)N[C@@H](Cc2ccc(O)cc2)C[C@H](C)C(=O)NN)cs1)C(C)C
• InChI: InChI=1S/C39H62N6O6S/c1-9-25(4)31(21-35(47)33-12-10-11-17-44(33)7)39(50)45(23-51-8)34(24(2)3)19-27(6)38-42-32(22-52-38)37(49)41-29(18-26(5)36(48)43-40)20-28-13-15-30(46)16-14-28/h13-16,22,24-27,29,31,33-34,46H,9-12,17-21,23,40H2,1-8H3,(H,41,49)(H,43,48)/t25?,26-,27+,29+,31-,33+,34+/m0/s1
• InChIKey: RNYPNTMEXBRZDV-BYEBCAGLSA-N
• XLogP: 5.26
• TPSA: 167.19 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 20
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	743.03
LogP ≤ 5	5.26
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 N-[(2R,4S)-5-hydrazinyl-1-(4-hydroxyphenyl)-4-methyl-5-oxopentan-2-yl]-2-[(2R,4R)-4-[methoxymethyl-[(2S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]-5-methylhexan-2-yl]-1,3-thiazole-4-carboxamide?

The IUPAC name of N-[(2R,4S)-5-hydrazinyl-1-(4-hydroxyphenyl)-4-methyl-5-oxopentan-2-yl]-2-[(2R,4R)-4-[methoxymethyl-[(2S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]-5-methylhexan-2-yl]-1,3-thiazole-4-carboxamide (CID 158976655) is N-[(2R,4S)-5-hydrazinyl-1-(4-hydroxyphenyl)-4-methyl-5-oxopentan-2-yl]-2-[(2R,4R)-4-[methoxymethyl-[(2S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]-5-methylhexan-2-yl]-1,3-thiazole-4-carboxamide.

What is the SMILES notation for N-[(2R,4S)-5-hydrazinyl-1-(4-hydroxyphenyl)-4-methyl-5-oxopentan-2-yl]-2-[(2R,4R)-4-[methoxymethyl-[(2S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]-5-methylhexan-2-yl]-1,3-thiazole-4-carboxamide?

The canonical SMILES for N-[(2R,4S)-5-hydrazinyl-1-(4-hydroxyphenyl)-4-methyl-5-oxopentan-2-yl]-2-[(2R,4R)-4-[methoxymethyl-[(2S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]-5-methylhexan-2-yl]-1,3-thiazole-4-carboxamide is CCC(C)[C@H](CC(=O)[C@H]1CCCCN1C)C(=O)N(COC)[C@H](C[C@@H](C)c1nc(C(=O)N[C@@H](Cc2ccc(O)cc2)C[C@H](C)C(=O)NN)cs1)C(C)C.

What is the InChIKey of N-[(2R,4S)-5-hydrazinyl-1-(4-hydroxyphenyl)-4-methyl-5-oxopentan-2-yl]-2-[(2R,4R)-4-[methoxymethyl-[(2S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]-5-methylhexan-2-yl]-1,3-thiazole-4-carboxamide?

The InChIKey is RNYPNTMEXBRZDV-BYEBCAGLSA-N. The full InChI is InChI=1S/C39H62N6O6S/c1-9-25(4)31(21-35(47)33-12-10-11-17-44(33)7)39(50)45(23-51-8)34(24(2)3)19-27(6)38-42-32(22-52-38)37(49)41-29(18-26(5)36(48)43-40)20-28-13-15-30(46)16-14-28/h13-16,22,24-27,29,31,33-34,46H,9-12,17-21,23,40H2,1-8H3,(H,41,49)(H,43,48)/t25?,26-,27+,29+,31-,33+,34+/m0/s1.

What are the key properties of N-[(2R,4S)-5-hydrazinyl-1-(4-hydroxyphenyl)-4-methyl-5-oxopentan-2-yl]-2-[(2R,4R)-4-[methoxymethyl-[(2S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]-5-methylhexan-2-yl]-1,3-thiazole-4-carboxamide?

N-[(2R,4S)-5-hydrazinyl-1-(4-hydroxyphenyl)-4-methyl-5-oxopentan-2-yl]-2-[(2R,4R)-4-[methoxymethyl-[(2S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]-5-methylhexan-2-yl]-1,3-thiazole-4-carboxamide has a molecular weight of 743.03 g/mol, XLogP of 5.26, 20 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R,4S)-5-hydrazinyl-1-(4-hydroxyphenyl)-4-methyl-5-oxopentan-2-yl]-2-[(2R,4R)-4-[methoxymethyl-[(2S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]-5-methylhexan-2-yl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 158976655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).