methyl N-[(2S)-1-[2-benzyl-2-[(2R,3S)-4-(3,5-difluorophenyl)-2-hydroxy-3-[[(7S)-7-methyl-2,4-dioxatricyclo[4.3.1.03,8]decan-10-yl]oxycarbonylamino]butyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

C35H46F2N4O8 — CID 126734257

About methyl N-[(2S)-1-[2-benzyl-2-[(2R,3S)-4-(3,5-difluorophenyl)-2-hydroxy-3-[[(7S)-7-methyl-2,4-dioxatricyclo[4.3.1.03,8]decan-10-yl]oxycarbonylamino]butyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[2-benzyl-2-[(2R,3S)-4-(3,5-difluorophenyl)-2-hydroxy-3-[[(7S)-7-methyl-2,4-dioxatricyclo[4.3.1.03,8]decan-10-yl]oxycarbonylamino]butyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (PubChem CID 126734257) has the molecular formula C35H46F2N4O8 and a molecular weight of 688.77 g/mol. Its IUPAC name is methyl N-[(2S)-1-[2-benzyl-2-[(2R,3S)-4-(3,5-difluorophenyl)-2-hydroxy-3-[[(7S)-7-methyl-2,4-dioxatricyclo[4.3.1.03,8]decan-10-yl]oxycarbonylamino]butyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[2-benzyl-2-[(2R,3S)-4-(3,5-difluorophenyl)-2-hydroxy-3-[[(7S)-7-methyl-2,4-dioxatricyclo[4.3.1.03,8]decan-10-yl]oxycarbonylamino]butyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 126734257
• Molecular Formula: C35H46F2N4O8
• Molecular Weight: 688.77 g/mol
• Exact Mass: 688.33
• IUPAC Name: methyl N-[(2S)-1-[2-benzyl-2-[(2R,3S)-4-(3,5-difluorophenyl)-2-hydroxy-3-[[(7S)-7-methyl-2,4-dioxatricyclo[4.3.1.03,8]decan-10-yl]oxycarbonylamino]butyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)NN(Cc1ccccc1)C[C@@H](O)[C@H](Cc1cc(F)cc(F)c1)NC(=O)OC1C2CC3C(OCC1[C@@H]3C)O2)C(C)(C)C
• InChI: InChI=1S/C35H46F2N4O8/c1-19-24-15-28-29(25(19)18-47-32(24)48-28)49-34(45)38-26(13-21-11-22(36)14-23(37)12-21)27(42)17-41(16-20-9-7-6-8-10-20)40-31(43)30(35(2,3)4)39-33(44)46-5/h6-12,14,19,24-30,32,42H,13,15-18H2,1-5H3,(H,38,45)(H,39,44)(H,40,43)/t19-,24?,25?,26+,27-,28?,29?,30-,32?/m1/s1
• InChIKey: GGSKWKCLNCTSDS-TVHXIPBXSA-N
• XLogP: 3.66
• TPSA: 147.69 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	688.77
LogP ≤ 5	3.66
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

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-benzyl-2-[(2R,3S)-4-(3,5-difluorophenyl)-2-hydroxy-3-[[(7S)-7-methyl-2,4-dioxatricyclo[4.3.1.03,8]decan-10-yl]oxycarbonylamino]butyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-1-[2-benzyl-2-[(2R,3S)-4-(3,5-difluorophenyl)-2-hydroxy-3-[[(7S)-7-methyl-2,4-dioxatricyclo[4.3.1.03,8]decan-10-yl]oxycarbonylamino]butyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (CID 126734257) is methyl N-[(2S)-1-[2-benzyl-2-[(2R,3S)-4-(3,5-difluorophenyl)-2-hydroxy-3-[[(7S)-7-methyl-2,4-dioxatricyclo[4.3.1.03,8]decan-10-yl]oxycarbonylamino]butyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-1-[2-benzyl-2-[(2R,3S)-4-(3,5-difluorophenyl)-2-hydroxy-3-[[(7S)-7-methyl-2,4-dioxatricyclo[4.3.1.03,8]decan-10-yl]oxycarbonylamino]butyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-1-[2-benzyl-2-[(2R,3S)-4-(3,5-difluorophenyl)-2-hydroxy-3-[[(7S)-7-methyl-2,4-dioxatricyclo[4.3.1.03,8]decan-10-yl]oxycarbonylamino]butyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)NN(Cc1ccccc1)C[C@@H](O)[C@H](Cc1cc(F)cc(F)c1)NC(=O)OC1C2CC3C(OCC1[C@@H]3C)O2)C(C)(C)C.

What is the InChIKey of methyl N-[(2S)-1-[2-benzyl-2-[(2R,3S)-4-(3,5-difluorophenyl)-2-hydroxy-3-[[(7S)-7-methyl-2,4-dioxatricyclo[4.3.1.03,8]decan-10-yl]oxycarbonylamino]butyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The InChIKey is GGSKWKCLNCTSDS-TVHXIPBXSA-N. The full InChI is InChI=1S/C35H46F2N4O8/c1-19-24-15-28-29(25(19)18-47-32(24)48-28)49-34(45)38-26(13-21-11-22(36)14-23(37)12-21)27(42)17-41(16-20-9-7-6-8-10-20)40-31(43)30(35(2,3)4)39-33(44)46-5/h6-12,14,19,24-30,32,42H,13,15-18H2,1-5H3,(H,38,45)(H,39,44)(H,40,43)/t19-,24?,25?,26+,27-,28?,29?,30-,32?/m1/s1.

What are the key properties of methyl N-[(2S)-1-[2-benzyl-2-[(2R,3S)-4-(3,5-difluorophenyl)-2-hydroxy-3-[[(7S)-7-methyl-2,4-dioxatricyclo[4.3.1.03,8]decan-10-yl]oxycarbonylamino]butyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

methyl N-[(2S)-1-[2-benzyl-2-[(2R,3S)-4-(3,5-difluorophenyl)-2-hydroxy-3-[[(7S)-7-methyl-2,4-dioxatricyclo[4.3.1.03,8]decan-10-yl]oxycarbonylamino]butyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate has a molecular weight of 688.77 g/mol, XLogP of 3.66, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[2-benzyl-2-[(2R,3S)-4-(3,5-difluorophenyl)-2-hydroxy-3-[[(7S)-7-methyl-2,4-dioxatricyclo[4.3.1.03,8]decan-10-yl]oxycarbonylamino]butyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 126734257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).