methyl N-[(2S)-1-[2-[(2S,3S)-3-[(4,4-dimethyl-2-oxooxolan-3-yl)oxycarbonylamino]-2-hydroxy-4-phenylbutyl]-2-[(4-pyridin-2-ylphenyl)methyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

C37H47N5O8 — CID 59305667

About methyl N-[(2S)-1-[2-[(2S,3S)-3-[(4,4-dimethyl-2-oxooxolan-3-yl)oxycarbonylamino]-2-hydroxy-4-phenylbutyl]-2-[(4-pyridin-2-ylphenyl)methyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[2-[(2S,3S)-3-[(4,4-dimethyl-2-oxooxolan-3-yl)oxycarbonylamino]-2-hydroxy-4-phenylbutyl]-2-[(4-pyridin-2-ylphenyl)methyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (PubChem CID 59305667) has the molecular formula C37H47N5O8 and a molecular weight of 689.81 g/mol. Its IUPAC name is methyl N-[(2S)-1-[2-[(2S,3S)-3-[(4,4-dimethyl-2-oxooxolan-3-yl)oxycarbonylamino]-2-hydroxy-4-phenylbutyl]-2-[(4-pyridin-2-ylphenyl)methyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[2-[(2S,3S)-3-[(4,4-dimethyl-2-oxooxolan-3-yl)oxycarbonylamino]-2-hydroxy-4-phenylbutyl]-2-[(4-pyridin-2-ylphenyl)methyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 59305667
• Molecular Formula: C37H47N5O8
• Molecular Weight: 689.81 g/mol
• Exact Mass: 689.34
• IUPAC Name: methyl N-[(2S)-1-[2-[(2S,3S)-3-[(4,4-dimethyl-2-oxooxolan-3-yl)oxycarbonylamino]-2-hydroxy-4-phenylbutyl]-2-[(4-pyridin-2-ylphenyl)methyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)NN(Cc1ccc(-c2ccccn2)cc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OC1C(=O)OCC1(C)C)C(C)(C)C
• InChI: InChI=1S/C37H47N5O8/c1-36(2,3)30(40-34(46)48-6)32(44)41-42(21-25-15-17-26(18-16-25)27-14-10-11-19-38-27)22-29(43)28(20-24-12-8-7-9-13-24)39-35(47)50-31-33(45)49-23-37(31,4)5/h7-19,28-31,43H,20-23H2,1-6H3,(H,39,47)(H,40,46)(H,41,44)/t28-,29-,30+,31?/m0/s1
• InChIKey: OYARNAQKKYQJHG-KJZFSMDESA-N
• XLogP: 4.00
• TPSA: 168.42 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	689.81
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[2-[(2S,3S)-3-[(4,4-dimethyl-2-oxooxolan-3-yl)oxycarbonylamino]-2-hydroxy-4-phenylbutyl]-2-[(4-pyridin-2-ylphenyl)methyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-1-[2-[(2S,3S)-3-[(4,4-dimethyl-2-oxooxolan-3-yl)oxycarbonylamino]-2-hydroxy-4-phenylbutyl]-2-[(4-pyridin-2-ylphenyl)methyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (CID 59305667) is methyl N-[(2S)-1-[2-[(2S,3S)-3-[(4,4-dimethyl-2-oxooxolan-3-yl)oxycarbonylamino]-2-hydroxy-4-phenylbutyl]-2-[(4-pyridin-2-ylphenyl)methyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-1-[2-[(2S,3S)-3-[(4,4-dimethyl-2-oxooxolan-3-yl)oxycarbonylamino]-2-hydroxy-4-phenylbutyl]-2-[(4-pyridin-2-ylphenyl)methyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-1-[2-[(2S,3S)-3-[(4,4-dimethyl-2-oxooxolan-3-yl)oxycarbonylamino]-2-hydroxy-4-phenylbutyl]-2-[(4-pyridin-2-ylphenyl)methyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)NN(Cc1ccc(-c2ccccn2)cc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OC1C(=O)OCC1(C)C)C(C)(C)C.

What is the InChIKey of methyl N-[(2S)-1-[2-[(2S,3S)-3-[(4,4-dimethyl-2-oxooxolan-3-yl)oxycarbonylamino]-2-hydroxy-4-phenylbutyl]-2-[(4-pyridin-2-ylphenyl)methyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The InChIKey is OYARNAQKKYQJHG-KJZFSMDESA-N. The full InChI is InChI=1S/C37H47N5O8/c1-36(2,3)30(40-34(46)48-6)32(44)41-42(21-25-15-17-26(18-16-25)27-14-10-11-19-38-27)22-29(43)28(20-24-12-8-7-9-13-24)39-35(47)50-31-33(45)49-23-37(31,4)5/h7-19,28-31,43H,20-23H2,1-6H3,(H,39,47)(H,40,46)(H,41,44)/t28-,29-,30+,31?/m0/s1.

What are the key properties of methyl N-[(2S)-1-[2-[(2S,3S)-3-[(4,4-dimethyl-2-oxooxolan-3-yl)oxycarbonylamino]-2-hydroxy-4-phenylbutyl]-2-[(4-pyridin-2-ylphenyl)methyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

methyl N-[(2S)-1-[2-[(2S,3S)-3-[(4,4-dimethyl-2-oxooxolan-3-yl)oxycarbonylamino]-2-hydroxy-4-phenylbutyl]-2-[(4-pyridin-2-ylphenyl)methyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate has a molecular weight of 689.81 g/mol, XLogP of 4.00, 13 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[2-[(2S,3S)-3-[(4,4-dimethyl-2-oxooxolan-3-yl)oxycarbonylamino]-2-hydroxy-4-phenylbutyl]-2-[(4-pyridin-2-ylphenyl)methyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 59305667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).