[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[[4-(dibenzylamino)-2,2-dimethylbutyl]-[3-(methylamino)phenyl]sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate

C44H56N4O7S — CID 21356714

About [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[[4-(dibenzylamino)-2,2-dimethylbutyl]-[3-(methylamino)phenyl]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,3R)-4-[[4-(dibenzylamino)-2,2-dimethylbutyl]-[3-(methylamino)phenyl]sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate (PubChem CID 21356714) has the molecular formula C44H56N4O7S and a molecular weight of 785.02 g/mol. Its IUPAC name is [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[[4-(dibenzylamino)-2,2-dimethylbutyl]-[3-(methylamino)phenyl]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,3R)-4-[[4-(dibenzylamino)-2,2-dimethylbutyl]-[3-(methylamino)phenyl]sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
• PubChem CID: 21356714
• Molecular Formula: C44H56N4O7S
• Molecular Weight: 785.02 g/mol
• Exact Mass: 784.39
• IUPAC Name: [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[[4-(dibenzylamino)-2,2-dimethylbutyl]-[3-(methylamino)phenyl]sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
• SMILES: CNc1cccc(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)CCN(Cc2ccccc2)Cc2ccccc2)c1
• InChI: InChI=1S/C44H56N4O7S/c1-44(2,23-24-47(28-34-16-9-5-10-17-34)29-35-18-11-6-12-19-35)32-48(56(51,52)37-21-13-20-36(27-37)45-3)30-40(49)39(26-33-14-7-4-8-15-33)46-43(50)55-41-31-54-42-38(41)22-25-53-42/h4-21,27,38-42,45,49H,22-26,28-32H2,1-3H3,(H,46,50)/t38-,39-,40+,41-,42+/m0/s1
• InChIKey: COUGNEWCTRWQSZ-SOMYYVRNSA-N
• XLogP: 6.30
• TPSA: 129.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 19
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	785.02
LogP ≤ 5	6.30
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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,3R)-4-[[4-(dibenzylamino)-2,2-dimethylbutyl]-[3-(methylamino)phenyl]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,3R)-4-[[4-(dibenzylamino)-2,2-dimethylbutyl]-[3-(methylamino)phenyl]sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate (CID 21356714) is [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[[4-(dibenzylamino)-2,2-dimethylbutyl]-[3-(methylamino)phenyl]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,3R)-4-[[4-(dibenzylamino)-2,2-dimethylbutyl]-[3-(methylamino)phenyl]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,3R)-4-[[4-(dibenzylamino)-2,2-dimethylbutyl]-[3-(methylamino)phenyl]sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate is CNc1cccc(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)CCN(Cc2ccccc2)Cc2ccccc2)c1.

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

The InChIKey is COUGNEWCTRWQSZ-SOMYYVRNSA-N. The full InChI is InChI=1S/C44H56N4O7S/c1-44(2,23-24-47(28-34-16-9-5-10-17-34)29-35-18-11-6-12-19-35)32-48(56(51,52)37-21-13-20-36(27-37)45-3)30-40(49)39(26-33-14-7-4-8-15-33)46-43(50)55-41-31-54-42-38(41)22-25-53-42/h4-21,27,38-42,45,49H,22-26,28-32H2,1-3H3,(H,46,50)/t38-,39-,40+,41-,42+/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,3R)-4-[[4-(dibenzylamino)-2,2-dimethylbutyl]-[3-(methylamino)phenyl]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,3R)-4-[[4-(dibenzylamino)-2,2-dimethylbutyl]-[3-(methylamino)phenyl]sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate has a molecular weight of 785.02 g/mol, XLogP of 6.30, 19 rotatable bonds, 3 hydrogen bond donors, and 9 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,3R)-4-[[4-(dibenzylamino)-2,2-dimethylbutyl]-[3-(methylamino)phenyl]sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate is sourced from PubChem (CID 21356714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).