methyl N-[(2S)-1-[2-[(2S)-3-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-2-hydroxy-4-(4-methoxyphenyl)butyl]-2-[[4-(1,3-thiazol-4-ylmethoxy)phenyl]methyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

C37H49N5O10S — CID 147220686

About methyl N-[(2S)-1-[2-[(2S)-3-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-2-hydroxy-4-(4-methoxyphenyl)butyl]-2-[[4-(1,3-thiazol-4-ylmethoxy)phenyl]methyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[2-[(2S)-3-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-2-hydroxy-4-(4-methoxyphenyl)butyl]-2-[[4-(1,3-thiazol-4-ylmethoxy)phenyl]methyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (PubChem CID 147220686) has the molecular formula C37H49N5O10S and a molecular weight of 755.89 g/mol. Its IUPAC name is methyl N-[(2S)-1-[2-[(2S)-3-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-2-hydroxy-4-(4-methoxyphenyl)butyl]-2-[[4-(1,3-thiazol-4-ylmethoxy)phenyl]methyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[2-[(2S)-3-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-2-hydroxy-4-(4-methoxyphenyl)butyl]-2-[[4-(1,3-thiazol-4-ylmethoxy)phenyl]methyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 147220686
• Molecular Formula: C37H49N5O10S
• Molecular Weight: 755.89 g/mol
• Exact Mass: 755.32
• IUPAC Name: methyl N-[(2S)-1-[2-[(2S)-3-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-2-hydroxy-4-(4-methoxyphenyl)butyl]-2-[[4-(1,3-thiazol-4-ylmethoxy)phenyl]methyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)NN(Cc1ccc(OCc2cscn2)cc1)C[C@H](O)C(Cc1ccc(OC)cc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)C(C)(C)C
• InChI: InChI=1S/C37H49N5O10S/c1-37(2,3)32(40-35(45)48-5)33(44)41-42(17-24-8-12-27(13-9-24)50-19-25-21-53-22-38-25)18-30(43)29(16-23-6-10-26(47-4)11-7-23)39-36(46)52-31-20-51-34-28(31)14-15-49-34/h6-13,21-22,28-32,34,43H,14-20H2,1-5H3,(H,39,46)(H,40,45)(H,41,44)/t28-,29?,30-,31-,32+,34+/m0/s1
• InChIKey: CGZUTMQSNCZDLF-RGZOHNSMSA-N
• XLogP: 3.79
• TPSA: 179.04 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 16
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	755.89
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

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

The IUPAC name of methyl N-[(2S)-1-[2-[(2S)-3-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-2-hydroxy-4-(4-methoxyphenyl)butyl]-2-[[4-(1,3-thiazol-4-ylmethoxy)phenyl]methyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (CID 147220686) is methyl N-[(2S)-1-[2-[(2S)-3-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-2-hydroxy-4-(4-methoxyphenyl)butyl]-2-[[4-(1,3-thiazol-4-ylmethoxy)phenyl]methyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

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

The canonical SMILES for methyl N-[(2S)-1-[2-[(2S)-3-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-2-hydroxy-4-(4-methoxyphenyl)butyl]-2-[[4-(1,3-thiazol-4-ylmethoxy)phenyl]methyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)NN(Cc1ccc(OCc2cscn2)cc1)C[C@H](O)C(Cc1ccc(OC)cc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)C(C)(C)C.

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

The InChIKey is CGZUTMQSNCZDLF-RGZOHNSMSA-N. The full InChI is InChI=1S/C37H49N5O10S/c1-37(2,3)32(40-35(45)48-5)33(44)41-42(17-24-8-12-27(13-9-24)50-19-25-21-53-22-38-25)18-30(43)29(16-23-6-10-26(47-4)11-7-23)39-36(46)52-31-20-51-34-28(31)14-15-49-34/h6-13,21-22,28-32,34,43H,14-20H2,1-5H3,(H,39,46)(H,40,45)(H,41,44)/t28-,29?,30-,31-,32+,34+/m0/s1.

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

methyl N-[(2S)-1-[2-[(2S)-3-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-2-hydroxy-4-(4-methoxyphenyl)butyl]-2-[[4-(1,3-thiazol-4-ylmethoxy)phenyl]methyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate has a molecular weight of 755.89 g/mol, XLogP of 3.79, 16 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[2-[(2S)-3-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-2-hydroxy-4-(4-methoxyphenyl)butyl]-2-[[4-(1,3-thiazol-4-ylmethoxy)phenyl]methyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 147220686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).