methyl N-[1-[2-[3-(2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yloxycarbonylamino)-2-hydroxy-4-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]butyl]-2-benzylhydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

C37H49N5O9S — CID 25032508

About methyl N-[1-[2-[3-(2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yloxycarbonylamino)-2-hydroxy-4-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]butyl]-2-benzylhydrazinyl]-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-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]butyl]-2-benzylhydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (PubChem CID 25032508) has the molecular formula C37H49N5O9S and a molecular weight of 739.89 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-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]butyl]-2-benzylhydrazinyl]-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-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]butyl]-2-benzylhydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 25032508
• Molecular Formula: C37H49N5O9S
• Molecular Weight: 739.89 g/mol
• Exact Mass: 739.33
• IUPAC Name: methyl N-[1-[2-[3-(2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yloxycarbonylamino)-2-hydroxy-4-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]butyl]-2-benzylhydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)NC(C(=O)NN(Cc1ccccc1)CC(O)C(Cc1ccc(OCc2csc(C)n2)cc1)NC(=O)OC1COC2OCCC12)C(C)(C)C
• InChI: InChI=1S/C37H49N5O9S/c1-23-38-26(22-52-23)20-49-27-13-11-24(12-14-27)17-29(39-36(46)51-31-21-50-34-28(31)15-16-48-34)30(43)19-42(18-25-9-7-6-8-10-25)41-33(44)32(37(2,3)4)40-35(45)47-5/h6-14,22,28-32,34,43H,15-21H2,1-5H3,(H,39,46)(H,40,45)(H,41,44)
• InChIKey: KLRWFHLFZOFYSI-UHFFFAOYSA-N
• XLogP: 4.09
• TPSA: 169.81 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	739.89
LogP ≤ 5	4.09
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-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]butyl]-2-benzylhydrazinyl]-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-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]butyl]-2-benzylhydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (CID 25032508) is methyl N-[1-[2-[3-(2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yloxycarbonylamino)-2-hydroxy-4-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]butyl]-2-benzylhydrazinyl]-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-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]butyl]-2-benzylhydrazinyl]-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-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]butyl]-2-benzylhydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is COC(=O)NC(C(=O)NN(Cc1ccccc1)CC(O)C(Cc1ccc(OCc2csc(C)n2)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-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]butyl]-2-benzylhydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The InChIKey is KLRWFHLFZOFYSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H49N5O9S/c1-23-38-26(22-52-23)20-49-27-13-11-24(12-14-27)17-29(39-36(46)51-31-21-50-34-28(31)15-16-48-34)30(43)19-42(18-25-9-7-6-8-10-25)41-33(44)32(37(2,3)4)40-35(45)47-5/h6-14,22,28-32,34,43H,15-21H2,1-5H3,(H,39,46)(H,40,45)(H,41,44).

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-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]butyl]-2-benzylhydrazinyl]-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-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]butyl]-2-benzylhydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate has a molecular weight of 739.89 g/mol, XLogP of 4.09, 15 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-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]butyl]-2-benzylhydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 25032508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).