[(1R,3R)-1-[4-[[(2R,4S)-5-hydrazinyl-1-(4-hydroxyphenyl)-4-methyl-5-oxopentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-3-[hydroxymethyl-[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl] acetate

C38H59N7O8S — CID 90175689

About [(1R,3R)-1-[4-[[(2R,4S)-5-hydrazinyl-1-(4-hydroxyphenyl)-4-methyl-5-oxopentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-3-[hydroxymethyl-[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl] acetate

[(1R,3R)-1-[4-[[(2R,4S)-5-hydrazinyl-1-(4-hydroxyphenyl)-4-methyl-5-oxopentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-3-[hydroxymethyl-[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl] acetate (PubChem CID 90175689) has the molecular formula C38H59N7O8S and a molecular weight of 774.00 g/mol. Its IUPAC name is [(1R,3R)-1-[4-[[(2R,4S)-5-hydrazinyl-1-(4-hydroxyphenyl)-4-methyl-5-oxopentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-3-[hydroxymethyl-[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl] acetate.

Molecular Properties

• Compound Name: [(1R,3R)-1-[4-[[(2R,4S)-5-hydrazinyl-1-(4-hydroxyphenyl)-4-methyl-5-oxopentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-3-[hydroxymethyl-[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl] acetate
• PubChem CID: 90175689
• Molecular Formula: C38H59N7O8S
• Molecular Weight: 774.00 g/mol
• Exact Mass: 773.41
• IUPAC Name: [(1R,3R)-1-[4-[[(2R,4S)-5-hydrazinyl-1-(4-hydroxyphenyl)-4-methyl-5-oxopentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-3-[hydroxymethyl-[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl] acetate
• SMILES: CCC(C)[C@H](NC(=O)[C@H]1CCCCN1C)C(=O)N(CO)[C@H](C[C@@H](OC(C)=O)c1nc(C(=O)N[C@@H](Cc2ccc(O)cc2)C[C@H](C)C(=O)NN)cs1)C(C)C
• InChI: InChI=1S/C38H59N7O8S/c1-8-23(4)33(42-36(51)30-11-9-10-16-44(30)7)38(52)45(21-46)31(22(2)3)19-32(53-25(6)47)37-41-29(20-54-37)35(50)40-27(17-24(5)34(49)43-39)18-26-12-14-28(48)15-13-26/h12-15,20,22-24,27,30-33,46,48H,8-11,16-19,21,39H2,1-7H3,(H,40,50)(H,42,51)(H,43,49)/t23?,24-,27+,30+,31+,32+,33-/m0/s1
• InChIKey: ZPCRLODZEVIXHQ-ZBLGNKHBSA-N
• XLogP: 3.02
• TPSA: 216.52 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 19
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	774.00
LogP ≤ 5	3.02
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

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 [(1R,3R)-1-[4-[[(2R,4S)-5-hydrazinyl-1-(4-hydroxyphenyl)-4-methyl-5-oxopentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-3-[hydroxymethyl-[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl] acetate?

The IUPAC name of [(1R,3R)-1-[4-[[(2R,4S)-5-hydrazinyl-1-(4-hydroxyphenyl)-4-methyl-5-oxopentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-3-[hydroxymethyl-[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl] acetate (CID 90175689) is [(1R,3R)-1-[4-[[(2R,4S)-5-hydrazinyl-1-(4-hydroxyphenyl)-4-methyl-5-oxopentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-3-[hydroxymethyl-[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl] acetate.

What is the SMILES notation for [(1R,3R)-1-[4-[[(2R,4S)-5-hydrazinyl-1-(4-hydroxyphenyl)-4-methyl-5-oxopentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-3-[hydroxymethyl-[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl] acetate?

The canonical SMILES for [(1R,3R)-1-[4-[[(2R,4S)-5-hydrazinyl-1-(4-hydroxyphenyl)-4-methyl-5-oxopentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-3-[hydroxymethyl-[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl] acetate is CCC(C)[C@H](NC(=O)[C@H]1CCCCN1C)C(=O)N(CO)[C@H](C[C@@H](OC(C)=O)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 [(1R,3R)-1-[4-[[(2R,4S)-5-hydrazinyl-1-(4-hydroxyphenyl)-4-methyl-5-oxopentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-3-[hydroxymethyl-[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl] acetate?

The InChIKey is ZPCRLODZEVIXHQ-ZBLGNKHBSA-N. The full InChI is InChI=1S/C38H59N7O8S/c1-8-23(4)33(42-36(51)30-11-9-10-16-44(30)7)38(52)45(21-46)31(22(2)3)19-32(53-25(6)47)37-41-29(20-54-37)35(50)40-27(17-24(5)34(49)43-39)18-26-12-14-28(48)15-13-26/h12-15,20,22-24,27,30-33,46,48H,8-11,16-19,21,39H2,1-7H3,(H,40,50)(H,42,51)(H,43,49)/t23?,24-,27+,30+,31+,32+,33-/m0/s1.

What are the key properties of [(1R,3R)-1-[4-[[(2R,4S)-5-hydrazinyl-1-(4-hydroxyphenyl)-4-methyl-5-oxopentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-3-[hydroxymethyl-[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl] acetate?

[(1R,3R)-1-[4-[[(2R,4S)-5-hydrazinyl-1-(4-hydroxyphenyl)-4-methyl-5-oxopentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-3-[hydroxymethyl-[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl] acetate has a molecular weight of 774.00 g/mol, XLogP of 3.02, 19 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,3R)-1-[4-[[(2R,4S)-5-hydrazinyl-1-(4-hydroxyphenyl)-4-methyl-5-oxopentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-3-[hydroxymethyl-[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl] acetate is sourced from PubChem (CID 90175689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).