methyl N-[(2S)-1-[2-[(2S,3S)-2-hydroxy-3-[[(3R,4R)-4-(2-hydroxyethyl)oxolan-3-yl]oxycarbonylamino]-4-(4-hydroxyphenyl)butyl]-2-[(4-pyridin-2-ylphenyl)methyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

C37H49N5O9 — CID 118983665

About methyl N-[(2S)-1-[2-[(2S,3S)-2-hydroxy-3-[[(3R,4R)-4-(2-hydroxyethyl)oxolan-3-yl]oxycarbonylamino]-4-(4-hydroxyphenyl)butyl]-2-[(4-pyridin-2-ylphenyl)methyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[2-[(2S,3S)-2-hydroxy-3-[[(3R,4R)-4-(2-hydroxyethyl)oxolan-3-yl]oxycarbonylamino]-4-(4-hydroxyphenyl)butyl]-2-[(4-pyridin-2-ylphenyl)methyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (PubChem CID 118983665) has the molecular formula C37H49N5O9 and a molecular weight of 707.83 g/mol. Its IUPAC name is methyl N-[(2S)-1-[2-[(2S,3S)-2-hydroxy-3-[[(3R,4R)-4-(2-hydroxyethyl)oxolan-3-yl]oxycarbonylamino]-4-(4-hydroxyphenyl)butyl]-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)-2-hydroxy-3-[[(3R,4R)-4-(2-hydroxyethyl)oxolan-3-yl]oxycarbonylamino]-4-(4-hydroxyphenyl)butyl]-2-[(4-pyridin-2-ylphenyl)methyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 118983665
• Molecular Formula: C37H49N5O9
• Molecular Weight: 707.83 g/mol
• Exact Mass: 707.35
• IUPAC Name: methyl N-[(2S)-1-[2-[(2S,3S)-2-hydroxy-3-[[(3R,4R)-4-(2-hydroxyethyl)oxolan-3-yl]oxycarbonylamino]-4-(4-hydroxyphenyl)butyl]-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](Cc1ccc(O)cc1)NC(=O)O[C@H]1COC[C@H]1CCO)C(C)(C)C
• InChI: InChI=1S/C37H49N5O9/c1-37(2,3)33(40-35(47)49-4)34(46)41-42(20-25-8-12-26(13-9-25)29-7-5-6-17-38-29)21-31(45)30(19-24-10-14-28(44)15-11-24)39-36(48)51-32-23-50-22-27(32)16-18-43/h5-15,17,27,30-33,43-45H,16,18-23H2,1-4H3,(H,39,48)(H,40,47)(H,41,46)/t27-,30+,31+,32+,33-/m1/s1
• InChIKey: GQBTVXGBXJJOKI-WOCWBZQBSA-N
• XLogP: 3.15
• TPSA: 191.81 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	707.83
LogP ≤ 5	3.15
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'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)-2-hydroxy-3-[[(3R,4R)-4-(2-hydroxyethyl)oxolan-3-yl]oxycarbonylamino]-4-(4-hydroxyphenyl)butyl]-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)-2-hydroxy-3-[[(3R,4R)-4-(2-hydroxyethyl)oxolan-3-yl]oxycarbonylamino]-4-(4-hydroxyphenyl)butyl]-2-[(4-pyridin-2-ylphenyl)methyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (CID 118983665) is methyl N-[(2S)-1-[2-[(2S,3S)-2-hydroxy-3-[[(3R,4R)-4-(2-hydroxyethyl)oxolan-3-yl]oxycarbonylamino]-4-(4-hydroxyphenyl)butyl]-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)-2-hydroxy-3-[[(3R,4R)-4-(2-hydroxyethyl)oxolan-3-yl]oxycarbonylamino]-4-(4-hydroxyphenyl)butyl]-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)-2-hydroxy-3-[[(3R,4R)-4-(2-hydroxyethyl)oxolan-3-yl]oxycarbonylamino]-4-(4-hydroxyphenyl)butyl]-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](Cc1ccc(O)cc1)NC(=O)O[C@H]1COC[C@H]1CCO)C(C)(C)C.

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

The InChIKey is GQBTVXGBXJJOKI-WOCWBZQBSA-N. The full InChI is InChI=1S/C37H49N5O9/c1-37(2,3)33(40-35(47)49-4)34(46)41-42(20-25-8-12-26(13-9-25)29-7-5-6-17-38-29)21-31(45)30(19-24-10-14-28(44)15-11-24)39-36(48)51-32-23-50-22-27(32)16-18-43/h5-15,17,27,30-33,43-45H,16,18-23H2,1-4H3,(H,39,48)(H,40,47)(H,41,46)/t27-,30+,31+,32+,33-/m1/s1.

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

methyl N-[(2S)-1-[2-[(2S,3S)-2-hydroxy-3-[[(3R,4R)-4-(2-hydroxyethyl)oxolan-3-yl]oxycarbonylamino]-4-(4-hydroxyphenyl)butyl]-2-[(4-pyridin-2-ylphenyl)methyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate has a molecular weight of 707.83 g/mol, XLogP of 3.15, 15 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[2-[(2S,3S)-2-hydroxy-3-[[(3R,4R)-4-(2-hydroxyethyl)oxolan-3-yl]oxycarbonylamino]-4-(4-hydroxyphenyl)butyl]-2-[(4-pyridin-2-ylphenyl)methyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 118983665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).