[(3aS,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl(cyclopentyloxy)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate;[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] phosphanyliminophosphanyl carbonate;tert-butyl N-[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl(cyclopentyloxy)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate

C63H83N5O23P2S2 — CID 158763789

About [(3aS,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl(cyclopentyloxy)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate;[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] phosphanyliminophosphanyl carbonate;tert-butyl N-[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl(cyclopentyloxy)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate

[(3aS,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl(cyclopentyloxy)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate;[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] phosphanyliminophosphanyl carbonate;tert-butyl N-[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl(cyclopentyloxy)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate (PubChem CID 158763789) has the molecular formula C63H83N5O23P2S2 and a molecular weight of 1404.45 g/mol. Its IUPAC name is [(3aS,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl(cyclopentyloxy)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate;[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] phosphanyliminophosphanyl carbonate;tert-butyl N-[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl(cyclopentyloxy)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate.

Molecular Properties

• Compound Name: [(3aS,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl(cyclopentyloxy)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate;[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] phosphanyliminophosphanyl carbonate;tert-butyl N-[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl(cyclopentyloxy)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
• PubChem CID: 158763789
• Molecular Formula: C63H83N5O23P2S2
• Molecular Weight: 1404.45 g/mol
• Exact Mass: 1403.44
• IUPAC Name: [(3aS,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl(cyclopentyloxy)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate;[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] phosphanyliminophosphanyl carbonate;tert-butyl N-[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl(cyclopentyloxy)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
• SMILES: CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(OC1CCCC1)S(=O)(=O)c1ccc2c(c1)OCO2.O=C(N[C@@H](Cc1ccccc1)[C@H](O)CN(OC1CCCC1)S(=O)(=O)c1ccc2c(c1)OCO2)OC1CO[C@H]2OCC[C@@H]12.O=C(O/P=N/P)O[C@H]1CO[C@H]2OCC[C@H]21
• InChI: InChI=1S/C29H36N2O10S.C27H36N2O8S.C7H11NO5P2/c32-24(16-31(41-20-8-4-5-9-20)42(34,35)21-10-11-25-26(15-21)39-18-38-25)23(14-19-6-2-1-3-7-19)30-29(33)40-27-17-37-28-22(27)12-13-36-28;1-27(2,3)36-26(31)28-22(15-19-9-5-4-6-10-19)23(30)17-29(37-20-11-7-8-12-20)38(32,33)21-13-14-24-25(16-21)35-18-34-24;9-7(13-15-8-14)12-5-3-11-6-4(5)1-2-10-6/h1-3,6-7,10-11,15,20,22-24,27-28,32H,4-5,8-9,12-14,16-18H2,(H,30,33);4-6,9-10,13-14,16,20,22-23,30H,7-8,11-12,15,17-18H2,1-3H3,(H,28,31);4-6H,1-3,14H2/t22-,23-,24+,27?,28+;22-,23+;4-,5-,6+/m000/s1
• InChIKey: IOZQSSKIHIRWOH-MGNAZIGFSA-N
• XLogP: 8.25
• TPSA: 332.07 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 24
• Rotatable Bonds: 23
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1404.45
LogP ≤ 5	8.25
H-Bond Donors ≤ 5	4
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'}, {'alert_name': 'phosphor', '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,3R)-4-[1,3-benzodioxol-5-ylsulfonyl(cyclopentyloxy)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate;[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] phosphanyliminophosphanyl carbonate;tert-butyl N-[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl(cyclopentyloxy)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate?

The IUPAC name of [(3aS,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl(cyclopentyloxy)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate;[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] phosphanyliminophosphanyl carbonate;tert-butyl N-[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl(cyclopentyloxy)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate (CID 158763789) is [(3aS,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl(cyclopentyloxy)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate;[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] phosphanyliminophosphanyl carbonate;tert-butyl N-[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl(cyclopentyloxy)amino]-3-hydroxy-1-phenylbutan-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,3R)-4-[1,3-benzodioxol-5-ylsulfonyl(cyclopentyloxy)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate;[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] phosphanyliminophosphanyl carbonate;tert-butyl N-[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl(cyclopentyloxy)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate?

The canonical SMILES for [(3aS,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl(cyclopentyloxy)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate;[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] phosphanyliminophosphanyl carbonate;tert-butyl N-[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl(cyclopentyloxy)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(OC1CCCC1)S(=O)(=O)c1ccc2c(c1)OCO2.O=C(N[C@@H](Cc1ccccc1)[C@H](O)CN(OC1CCCC1)S(=O)(=O)c1ccc2c(c1)OCO2)OC1CO[C@H]2OCC[C@@H]12.O=C(O/P=N/P)O[C@H]1CO[C@H]2OCC[C@H]21.

What is the InChIKey of [(3aS,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl(cyclopentyloxy)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate;[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] phosphanyliminophosphanyl carbonate;tert-butyl N-[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl(cyclopentyloxy)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate?

The InChIKey is IOZQSSKIHIRWOH-MGNAZIGFSA-N. The full InChI is InChI=1S/C29H36N2O10S.C27H36N2O8S.C7H11NO5P2/c32-24(16-31(41-20-8-4-5-9-20)42(34,35)21-10-11-25-26(15-21)39-18-38-25)23(14-19-6-2-1-3-7-19)30-29(33)40-27-17-37-28-22(27)12-13-36-28;1-27(2,3)36-26(31)28-22(15-19-9-5-4-6-10-19)23(30)17-29(37-20-11-7-8-12-20)38(32,33)21-13-14-24-25(16-21)35-18-34-24;9-7(13-15-8-14)12-5-3-11-6-4(5)1-2-10-6/h1-3,6-7,10-11,15,20,22-24,27-28,32H,4-5,8-9,12-14,16-18H2,(H,30,33);4-6,9-10,13-14,16,20,22-23,30H,7-8,11-12,15,17-18H2,1-3H3,(H,28,31);4-6H,1-3,14H2/t22-,23-,24+,27?,28+;22-,23+;4-,5-,6+/m000/s1.

What are the key properties of [(3aS,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl(cyclopentyloxy)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate;[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] phosphanyliminophosphanyl carbonate;tert-butyl N-[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl(cyclopentyloxy)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate?

[(3aS,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl(cyclopentyloxy)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate;[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] phosphanyliminophosphanyl carbonate;tert-butyl N-[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl(cyclopentyloxy)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate has a molecular weight of 1404.45 g/mol, XLogP of 8.25, 23 rotatable bonds, 4 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,3R)-4-[1,3-benzodioxol-5-ylsulfonyl(cyclopentyloxy)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate;[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] phosphanyliminophosphanyl carbonate;tert-butyl N-[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl(cyclopentyloxy)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate is sourced from PubChem (CID 158763789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).