methyl N-[1-[2-[3-(2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yloxycarbonylamino)-2-hydroxy-4-(4-methoxyphenyl)butyl]-2-[[4-(pyridin-4-ylmethoxy)phenyl]methyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

C39H51N5O10 — CID 25032597

About methyl N-[1-[2-[3-(2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yloxycarbonylamino)-2-hydroxy-4-(4-methoxyphenyl)butyl]-2-[[4-(pyridin-4-ylmethoxy)phenyl]methyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

methyl N-[1-[2-[3-(2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yloxycarbonylamino)-2-hydroxy-4-(4-methoxyphenyl)butyl]-2-[[4-(pyridin-4-ylmethoxy)phenyl]methyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (PubChem CID 25032597) has the molecular formula C39H51N5O10 and a molecular weight of 749.86 g/mol. Its IUPAC name is methyl N-[1-[2-[3-(2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yloxycarbonylamino)-2-hydroxy-4-(4-methoxyphenyl)butyl]-2-[[4-(pyridin-4-ylmethoxy)phenyl]methyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[1-[2-[3-(2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yloxycarbonylamino)-2-hydroxy-4-(4-methoxyphenyl)butyl]-2-[[4-(pyridin-4-ylmethoxy)phenyl]methyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 25032597
• Molecular Formula: C39H51N5O10
• Molecular Weight: 749.86 g/mol
• Exact Mass: 749.36
• IUPAC Name: methyl N-[1-[2-[3-(2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yloxycarbonylamino)-2-hydroxy-4-(4-methoxyphenyl)butyl]-2-[[4-(pyridin-4-ylmethoxy)phenyl]methyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)NC(C(=O)NN(Cc1ccc(OCc2ccncc2)cc1)CC(O)C(Cc1ccc(OC)cc1)NC(=O)OC1COC2OCCC12)C(C)(C)C
• InChI: InChI=1S/C39H51N5O10/c1-39(2,3)34(42-37(47)50-5)35(46)43-44(21-26-8-12-29(13-9-26)52-23-27-14-17-40-18-15-27)22-32(45)31(20-25-6-10-28(49-4)11-7-25)41-38(48)54-33-24-53-36-30(33)16-19-51-36/h6-15,17-18,30-34,36,45H,16,19-24H2,1-5H3,(H,41,48)(H,42,47)(H,43,46)
• InChIKey: LKWVOSBEQZFYQB-UHFFFAOYSA-N
• XLogP: 3.73
• TPSA: 179.04 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 16
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	749.86
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

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-[1-[2-[3-(2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yloxycarbonylamino)-2-hydroxy-4-(4-methoxyphenyl)butyl]-2-[[4-(pyridin-4-ylmethoxy)phenyl]methyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[1-[2-[3-(2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yloxycarbonylamino)-2-hydroxy-4-(4-methoxyphenyl)butyl]-2-[[4-(pyridin-4-ylmethoxy)phenyl]methyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (CID 25032597) is methyl N-[1-[2-[3-(2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yloxycarbonylamino)-2-hydroxy-4-(4-methoxyphenyl)butyl]-2-[[4-(pyridin-4-ylmethoxy)phenyl]methyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[1-[2-[3-(2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yloxycarbonylamino)-2-hydroxy-4-(4-methoxyphenyl)butyl]-2-[[4-(pyridin-4-ylmethoxy)phenyl]methyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[1-[2-[3-(2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yloxycarbonylamino)-2-hydroxy-4-(4-methoxyphenyl)butyl]-2-[[4-(pyridin-4-ylmethoxy)phenyl]methyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is COC(=O)NC(C(=O)NN(Cc1ccc(OCc2ccncc2)cc1)CC(O)C(Cc1ccc(OC)cc1)NC(=O)OC1COC2OCCC12)C(C)(C)C.

What is the InChIKey of methyl N-[1-[2-[3-(2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yloxycarbonylamino)-2-hydroxy-4-(4-methoxyphenyl)butyl]-2-[[4-(pyridin-4-ylmethoxy)phenyl]methyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The InChIKey is LKWVOSBEQZFYQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H51N5O10/c1-39(2,3)34(42-37(47)50-5)35(46)43-44(21-26-8-12-29(13-9-26)52-23-27-14-17-40-18-15-27)22-32(45)31(20-25-6-10-28(49-4)11-7-25)41-38(48)54-33-24-53-36-30(33)16-19-51-36/h6-15,17-18,30-34,36,45H,16,19-24H2,1-5H3,(H,41,48)(H,42,47)(H,43,46).

What are the key properties of methyl N-[1-[2-[3-(2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yloxycarbonylamino)-2-hydroxy-4-(4-methoxyphenyl)butyl]-2-[[4-(pyridin-4-ylmethoxy)phenyl]methyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

methyl N-[1-[2-[3-(2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yloxycarbonylamino)-2-hydroxy-4-(4-methoxyphenyl)butyl]-2-[[4-(pyridin-4-ylmethoxy)phenyl]methyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate has a molecular weight of 749.86 g/mol, XLogP of 3.73, 16 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[1-[2-[3-(2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yloxycarbonylamino)-2-hydroxy-4-(4-methoxyphenyl)butyl]-2-[[4-(pyridin-4-ylmethoxy)phenyl]methyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 25032597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).