[(3aS,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[[(2S,3S)-3-amino-2-hydroxy-4-(4-methoxyphenyl)butyl]-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]amino]carbamate;methane;methyl N-[(2S)-1-[[(2S,3S)-4-[[[(3aS,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]amino]-3-hydroxy-1-(4-methoxyphenyl)butan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

C64H89N13O15 — CID 160772702

About [(3aS,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[[(2S,3S)-3-amino-2-hydroxy-4-(4-methoxyphenyl)butyl]-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]amino]carbamate;methane;methyl N-[(2S)-1-[[(2S,3S)-4-[[[(3aS,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]amino]-3-hydroxy-1-(4-methoxyphenyl)butan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

[(3aS,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[[(2S,3S)-3-amino-2-hydroxy-4-(4-methoxyphenyl)butyl]-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]amino]carbamate;methane;methyl N-[(2S)-1-[[(2S,3S)-4-[[[(3aS,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]amino]-3-hydroxy-1-(4-methoxyphenyl)butan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (PubChem CID 160772702) has the molecular formula C64H89N13O15 and a molecular weight of 1280.49 g/mol. Its IUPAC name is [(3aS,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[[(2S,3S)-3-amino-2-hydroxy-4-(4-methoxyphenyl)butyl]-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]amino]carbamate;methane;methyl N-[(2S)-1-[[(2S,3S)-4-[[[(3aS,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]amino]-3-hydroxy-1-(4-methoxyphenyl)butan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: [(3aS,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[[(2S,3S)-3-amino-2-hydroxy-4-(4-methoxyphenyl)butyl]-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]amino]carbamate;methane;methyl N-[(2S)-1-[[(2S,3S)-4-[[[(3aS,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]amino]-3-hydroxy-1-(4-methoxyphenyl)butan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 160772702
• Molecular Formula: C64H89N13O15
• Molecular Weight: 1280.49 g/mol
• Exact Mass: 1279.66
• IUPAC Name: [(3aS,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[[(2S,3S)-3-amino-2-hydroxy-4-(4-methoxyphenyl)butyl]-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]amino]carbamate;methane;methyl N-[(2S)-1-[[(2S,3S)-4-[[[(3aS,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]amino]-3-hydroxy-1-(4-methoxyphenyl)butan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• SMILES: C.C.COC(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(OC)cc1)[C@@H](O)CN(Cc1ccc(-n2cncn2)cc1)NC(=O)OC1CO[C@H]2OCC[C@@H]12)C(C)(C)C.COc1ccc(C[C@H](N)[C@@H](O)CN(Cc2ccc(-n3cncn3)cc2)NC(=O)OC2CO[C@H]3OCC[C@@H]23)cc1
• InChI: InChI=1S/C35H47N7O9.C27H34N6O6.2CH4/c1-35(2,3)30(39-33(45)48-5)31(44)38-27(16-22-8-12-25(47-4)13-9-22)28(43)18-41(17-23-6-10-24(11-7-23)42-21-36-20-37-42)40-34(46)51-29-19-50-32-26(29)14-15-49-32;1-36-21-8-4-18(5-9-21)12-23(28)24(34)14-32(13-19-2-6-20(7-3-19)33-17-29-16-30-33)31-27(35)39-25-15-38-26-22(25)10-11-37-26;;/h6-13,20-21,26-30,32,43H,14-19H2,1-5H3,(H,38,44)(H,39,45)(H,40,46);2-9,16-17,22-26,34H,10-15,28H2,1H3,(H,31,35);2*1H4/t26-,27-,28-,29?,30+,32+;22-,23-,24-,25?,26+;;/m00../s1
• InChIKey: RZNKLGPMJWMOLU-SVEWVDMSSA-N
• XLogP: 5.02
• TPSA: 333.85 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 24
• Rotatable Bonds: 25
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1280.49
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3aS,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[[(2S,3S)-3-amino-2-hydroxy-4-(4-methoxyphenyl)butyl]-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]amino]carbamate;methane;methyl N-[(2S)-1-[[(2S,3S)-4-[[[(3aS,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]amino]-3-hydroxy-1-(4-methoxyphenyl)butan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of [(3aS,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[[(2S,3S)-3-amino-2-hydroxy-4-(4-methoxyphenyl)butyl]-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]amino]carbamate;methane;methyl N-[(2S)-1-[[(2S,3S)-4-[[[(3aS,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]amino]-3-hydroxy-1-(4-methoxyphenyl)butan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (CID 160772702) is [(3aS,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[[(2S,3S)-3-amino-2-hydroxy-4-(4-methoxyphenyl)butyl]-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]amino]carbamate;methane;methyl N-[(2S)-1-[[(2S,3S)-4-[[[(3aS,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]amino]-3-hydroxy-1-(4-methoxyphenyl)butan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

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

The canonical SMILES for [(3aS,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[[(2S,3S)-3-amino-2-hydroxy-4-(4-methoxyphenyl)butyl]-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]amino]carbamate;methane;methyl N-[(2S)-1-[[(2S,3S)-4-[[[(3aS,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]amino]-3-hydroxy-1-(4-methoxyphenyl)butan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is C.C.COC(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(OC)cc1)[C@@H](O)CN(Cc1ccc(-n2cncn2)cc1)NC(=O)OC1CO[C@H]2OCC[C@@H]12)C(C)(C)C.COc1ccc(C[C@H](N)[C@@H](O)CN(Cc2ccc(-n3cncn3)cc2)NC(=O)OC2CO[C@H]3OCC[C@@H]23)cc1.

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

The InChIKey is RZNKLGPMJWMOLU-SVEWVDMSSA-N. The full InChI is InChI=1S/C35H47N7O9.C27H34N6O6.2CH4/c1-35(2,3)30(39-33(45)48-5)31(44)38-27(16-22-8-12-25(47-4)13-9-22)28(43)18-41(17-23-6-10-24(11-7-23)42-21-36-20-37-42)40-34(46)51-29-19-50-32-26(29)14-15-49-32;1-36-21-8-4-18(5-9-21)12-23(28)24(34)14-32(13-19-2-6-20(7-3-19)33-17-29-16-30-33)31-27(35)39-25-15-38-26-22(25)10-11-37-26;;/h6-13,20-21,26-30,32,43H,14-19H2,1-5H3,(H,38,44)(H,39,45)(H,40,46);2-9,16-17,22-26,34H,10-15,28H2,1H3,(H,31,35);2*1H4/t26-,27-,28-,29?,30+,32+;22-,23-,24-,25?,26+;;/m00../s1.

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

[(3aS,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[[(2S,3S)-3-amino-2-hydroxy-4-(4-methoxyphenyl)butyl]-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]amino]carbamate;methane;methyl N-[(2S)-1-[[(2S,3S)-4-[[[(3aS,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]amino]-3-hydroxy-1-(4-methoxyphenyl)butan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate has a molecular weight of 1280.49 g/mol, XLogP of 5.02, 25 rotatable bonds, 7 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for [(3aS,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[[(2S,3S)-3-amino-2-hydroxy-4-(4-methoxyphenyl)butyl]-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]amino]carbamate;methane;methyl N-[(2S)-1-[[(2S,3S)-4-[[[(3aS,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]amino]-3-hydroxy-1-(4-methoxyphenyl)butan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 160772702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).