[[(3R,5R)-5-[4-[[(2R,4S)-5-(2-ethoxycarbonylhydrazinyl)-1-(4-hydroxyphenyl)-4-methyl-5-oxopentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-2-methylhexan-3-yl]-[(2S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]methyl 3-methylbutanoate

C46H72N6O9S — CID 58349399

About [[(3R,5R)-5-[4-[[(2R,4S)-5-(2-ethoxycarbonylhydrazinyl)-1-(4-hydroxyphenyl)-4-methyl-5-oxopentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-2-methylhexan-3-yl]-[(2S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]methyl 3-methylbutanoate

[[(3R,5R)-5-[4-[[(2R,4S)-5-(2-ethoxycarbonylhydrazinyl)-1-(4-hydroxyphenyl)-4-methyl-5-oxopentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-2-methylhexan-3-yl]-[(2S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]methyl 3-methylbutanoate (PubChem CID 58349399) has the molecular formula C46H72N6O9S and a molecular weight of 885.18 g/mol. Its IUPAC name is [[(3R,5R)-5-[4-[[(2R,4S)-5-(2-ethoxycarbonylhydrazinyl)-1-(4-hydroxyphenyl)-4-methyl-5-oxopentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-2-methylhexan-3-yl]-[(2S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]methyl 3-methylbutanoate.

Molecular Properties

• Compound Name: [[(3R,5R)-5-[4-[[(2R,4S)-5-(2-ethoxycarbonylhydrazinyl)-1-(4-hydroxyphenyl)-4-methyl-5-oxopentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-2-methylhexan-3-yl]-[(2S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]methyl 3-methylbutanoate
• PubChem CID: 58349399
• Molecular Formula: C46H72N6O9S
• Molecular Weight: 885.18 g/mol
• Exact Mass: 884.51
• IUPAC Name: [[(3R,5R)-5-[4-[[(2R,4S)-5-(2-ethoxycarbonylhydrazinyl)-1-(4-hydroxyphenyl)-4-methyl-5-oxopentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-2-methylhexan-3-yl]-[(2S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]methyl 3-methylbutanoate
• SMILES: CCOC(=O)NNC(=O)[C@@H](C)C[C@H](Cc1ccc(O)cc1)NC(=O)c1csc([C@H](C)C[C@H](C(C)C)N(COC(=O)CC(C)C)C(=O)[C@@H](CC(=O)[C@H]2CCCCN2C)C(C)CC)n1
• InChI: InChI=1S/C46H72N6O9S/c1-11-30(7)36(25-40(54)38-15-13-14-20-51(38)10)45(58)52(27-61-41(55)21-28(3)4)39(29(5)6)23-32(9)44-48-37(26-62-44)43(57)47-34(24-33-16-18-35(53)19-17-33)22-31(8)42(56)49-50-46(59)60-12-2/h16-19,26,28-32,34,36,38-39,53H,11-15,20-25,27H2,1-10H3,(H,47,57)(H,49,56)(H,50,59)/t30?,31-,32+,34+,36-,38+,39+/m0/s1
• InChIKey: BLBMXUSWUCCTNJ-FAHSNIEUSA-N
• XLogP: 6.99
• TPSA: 196.57 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 23
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	885.18
LogP ≤ 5	6.99
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'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 [[(3R,5R)-5-[4-[[(2R,4S)-5-(2-ethoxycarbonylhydrazinyl)-1-(4-hydroxyphenyl)-4-methyl-5-oxopentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-2-methylhexan-3-yl]-[(2S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]methyl 3-methylbutanoate?

The IUPAC name of [[(3R,5R)-5-[4-[[(2R,4S)-5-(2-ethoxycarbonylhydrazinyl)-1-(4-hydroxyphenyl)-4-methyl-5-oxopentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-2-methylhexan-3-yl]-[(2S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]methyl 3-methylbutanoate (CID 58349399) is [[(3R,5R)-5-[4-[[(2R,4S)-5-(2-ethoxycarbonylhydrazinyl)-1-(4-hydroxyphenyl)-4-methyl-5-oxopentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-2-methylhexan-3-yl]-[(2S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]methyl 3-methylbutanoate.

What is the SMILES notation for [[(3R,5R)-5-[4-[[(2R,4S)-5-(2-ethoxycarbonylhydrazinyl)-1-(4-hydroxyphenyl)-4-methyl-5-oxopentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-2-methylhexan-3-yl]-[(2S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]methyl 3-methylbutanoate?

The canonical SMILES for [[(3R,5R)-5-[4-[[(2R,4S)-5-(2-ethoxycarbonylhydrazinyl)-1-(4-hydroxyphenyl)-4-methyl-5-oxopentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-2-methylhexan-3-yl]-[(2S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]methyl 3-methylbutanoate is CCOC(=O)NNC(=O)[C@@H](C)C[C@H](Cc1ccc(O)cc1)NC(=O)c1csc([C@H](C)C[C@H](C(C)C)N(COC(=O)CC(C)C)C(=O)[C@@H](CC(=O)[C@H]2CCCCN2C)C(C)CC)n1.

What is the InChIKey of [[(3R,5R)-5-[4-[[(2R,4S)-5-(2-ethoxycarbonylhydrazinyl)-1-(4-hydroxyphenyl)-4-methyl-5-oxopentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-2-methylhexan-3-yl]-[(2S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]methyl 3-methylbutanoate?

The InChIKey is BLBMXUSWUCCTNJ-FAHSNIEUSA-N. The full InChI is InChI=1S/C46H72N6O9S/c1-11-30(7)36(25-40(54)38-15-13-14-20-51(38)10)45(58)52(27-61-41(55)21-28(3)4)39(29(5)6)23-32(9)44-48-37(26-62-44)43(57)47-34(24-33-16-18-35(53)19-17-33)22-31(8)42(56)49-50-46(59)60-12-2/h16-19,26,28-32,34,36,38-39,53H,11-15,20-25,27H2,1-10H3,(H,47,57)(H,49,56)(H,50,59)/t30?,31-,32+,34+,36-,38+,39+/m0/s1.

What are the key properties of [[(3R,5R)-5-[4-[[(2R,4S)-5-(2-ethoxycarbonylhydrazinyl)-1-(4-hydroxyphenyl)-4-methyl-5-oxopentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-2-methylhexan-3-yl]-[(2S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]methyl 3-methylbutanoate?

[[(3R,5R)-5-[4-[[(2R,4S)-5-(2-ethoxycarbonylhydrazinyl)-1-(4-hydroxyphenyl)-4-methyl-5-oxopentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-2-methylhexan-3-yl]-[(2S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]methyl 3-methylbutanoate has a molecular weight of 885.18 g/mol, XLogP of 6.99, 23 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [[(3R,5R)-5-[4-[[(2R,4S)-5-(2-ethoxycarbonylhydrazinyl)-1-(4-hydroxyphenyl)-4-methyl-5-oxopentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-2-methylhexan-3-yl]-[(2S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]methyl 3-methylbutanoate is sourced from PubChem (CID 58349399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).