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

C28H39N3O7S — CID 24994784

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

[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-amino-4-[butyl-(4-methoxyphenyl)sulfonylamino]-1-phenylbutan-2-yl]carbamate (PubChem CID 24994784) has the molecular formula C28H39N3O7S and a molecular weight of 561.70 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)-3-amino-4-[butyl-(4-methoxyphenyl)sulfonylamino]-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)-3-amino-4-[butyl-(4-methoxyphenyl)sulfonylamino]-1-phenylbutan-2-yl]carbamate
• PubChem CID: 24994784
• Molecular Formula: C28H39N3O7S
• Molecular Weight: 561.70 g/mol
• Exact Mass: 561.25
• IUPAC Name: [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-amino-4-[butyl-(4-methoxyphenyl)sulfonylamino]-1-phenylbutan-2-yl]carbamate
• SMILES: CCCCN(C[C@@H](N)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc(OC)cc1
• InChI: InChI=1S/C28H39N3O7S/c1-3-4-15-31(39(33,34)22-12-10-21(35-2)11-13-22)18-24(29)25(17-20-8-6-5-7-9-20)30-28(32)38-26-19-37-27-23(26)14-16-36-27/h5-13,23-27H,3-4,14-19,29H2,1-2H3,(H,30,32)/t23-,24+,25-,26-,27+/m0/s1
• InChIKey: BQRFUOWYTQUFDQ-PWTLFHGOSA-N
• XLogP: 2.91
• TPSA: 129.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.70
LogP ≤ 5	2.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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)-3-amino-4-[butyl-(4-methoxyphenyl)sulfonylamino]-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)-3-amino-4-[butyl-(4-methoxyphenyl)sulfonylamino]-1-phenylbutan-2-yl]carbamate (CID 24994784) is [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-amino-4-[butyl-(4-methoxyphenyl)sulfonylamino]-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)-3-amino-4-[butyl-(4-methoxyphenyl)sulfonylamino]-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)-3-amino-4-[butyl-(4-methoxyphenyl)sulfonylamino]-1-phenylbutan-2-yl]carbamate is CCCCN(C[C@@H](N)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc(OC)cc1.

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

The InChIKey is BQRFUOWYTQUFDQ-PWTLFHGOSA-N. The full InChI is InChI=1S/C28H39N3O7S/c1-3-4-15-31(39(33,34)22-12-10-21(35-2)11-13-22)18-24(29)25(17-20-8-6-5-7-9-20)30-28(32)38-26-19-37-27-23(26)14-16-36-27/h5-13,23-27H,3-4,14-19,29H2,1-2H3,(H,30,32)/t23-,24+,25-,26-,27+/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)-3-amino-4-[butyl-(4-methoxyphenyl)sulfonylamino]-1-phenylbutan-2-yl]carbamate?

[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-amino-4-[butyl-(4-methoxyphenyl)sulfonylamino]-1-phenylbutan-2-yl]carbamate has a molecular weight of 561.70 g/mol, XLogP of 2.91, 13 rotatable bonds, 2 hydrogen bond donors, and 8 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)-3-amino-4-[butyl-(4-methoxyphenyl)sulfonylamino]-1-phenylbutan-2-yl]carbamate is sourced from PubChem (CID 24994784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).