[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3S)-4-[[4-[(2-amino-2-oxoethyl)carbamoylamino]-2,2-dimethylbutyl]-(4-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate

C33H47N5O10S — CID 67092386

About [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3S)-4-[[4-[(2-amino-2-oxoethyl)carbamoylamino]-2,2-dimethylbutyl]-(4-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate

[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3S)-4-[[4-[(2-amino-2-oxoethyl)carbamoylamino]-2,2-dimethylbutyl]-(4-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate (PubChem CID 67092386) has the molecular formula C33H47N5O10S and a molecular weight of 705.83 g/mol. Its IUPAC name is [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3S)-4-[[4-[(2-amino-2-oxoethyl)carbamoylamino]-2,2-dimethylbutyl]-(4-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate.

Molecular Properties

• Compound Name: [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3S)-4-[[4-[(2-amino-2-oxoethyl)carbamoylamino]-2,2-dimethylbutyl]-(4-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
• PubChem CID: 67092386
• Molecular Formula: C33H47N5O10S
• Molecular Weight: 705.83 g/mol
• Exact Mass: 705.30
• IUPAC Name: [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3S)-4-[[4-[(2-amino-2-oxoethyl)carbamoylamino]-2,2-dimethylbutyl]-(4-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
• SMILES: COc1ccc(S(=O)(=O)N(C[C@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@H]2CO[C@H]3OCC[C@H]32)CC(C)(C)CCNC(=O)NCC(N)=O)cc1
• InChI: InChI=1S/C33H47N5O10S/c1-33(2,14-15-35-31(41)36-18-29(34)40)21-38(49(43,44)24-11-9-23(45-3)10-12-24)19-27(39)26(17-22-7-5-4-6-8-22)37-32(42)48-28-20-47-30-25(28)13-16-46-30/h4-12,25-28,30,39H,13-21H2,1-3H3,(H2,34,40)(H,37,42)(H2,35,36,41)/t25-,26-,27-,28-,30+/m0/s1
• InChIKey: PUGHBELUWTVSOX-LOLMJFKOSA-N
• XLogP: 1.35
• TPSA: 207.85 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	705.83
LogP ≤ 5	1.35
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3S)-4-[[4-[(2-amino-2-oxoethyl)carbamoylamino]-2,2-dimethylbutyl]-(4-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate?

The IUPAC name of [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3S)-4-[[4-[(2-amino-2-oxoethyl)carbamoylamino]-2,2-dimethylbutyl]-(4-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate (CID 67092386) is [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3S)-4-[[4-[(2-amino-2-oxoethyl)carbamoylamino]-2,2-dimethylbutyl]-(4-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate.

What is the SMILES notation for [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3S)-4-[[4-[(2-amino-2-oxoethyl)carbamoylamino]-2,2-dimethylbutyl]-(4-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate?

The canonical SMILES for [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3S)-4-[[4-[(2-amino-2-oxoethyl)carbamoylamino]-2,2-dimethylbutyl]-(4-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate is COc1ccc(S(=O)(=O)N(C[C@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@H]2CO[C@H]3OCC[C@H]32)CC(C)(C)CCNC(=O)NCC(N)=O)cc1.

What is the InChIKey of [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3S)-4-[[4-[(2-amino-2-oxoethyl)carbamoylamino]-2,2-dimethylbutyl]-(4-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate?

The InChIKey is PUGHBELUWTVSOX-LOLMJFKOSA-N. The full InChI is InChI=1S/C33H47N5O10S/c1-33(2,14-15-35-31(41)36-18-29(34)40)21-38(49(43,44)24-11-9-23(45-3)10-12-24)19-27(39)26(17-22-7-5-4-6-8-22)37-32(42)48-28-20-47-30-25(28)13-16-46-30/h4-12,25-28,30,39H,13-21H2,1-3H3,(H2,34,40)(H,37,42)(H2,35,36,41)/t25-,26-,27-,28-,30+/m0/s1.

What are the key properties of [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3S)-4-[[4-[(2-amino-2-oxoethyl)carbamoylamino]-2,2-dimethylbutyl]-(4-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate?

[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3S)-4-[[4-[(2-amino-2-oxoethyl)carbamoylamino]-2,2-dimethylbutyl]-(4-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate has a molecular weight of 705.83 g/mol, XLogP of 1.35, 17 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3S)-4-[[4-[(2-amino-2-oxoethyl)carbamoylamino]-2,2-dimethylbutyl]-(4-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate is sourced from PubChem (CID 67092386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).