[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-9-[(2-amino-2-oxoethyl)carbamoylamino]-3-hydroxy-2-[(4-methoxyphenyl)sulfonylamino]-6,6-dimethyl-1-phenylnonan-2-yl]carbamate

C34H49N5O10S — CID 90715606

About [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-9-[(2-amino-2-oxoethyl)carbamoylamino]-3-hydroxy-2-[(4-methoxyphenyl)sulfonylamino]-6,6-dimethyl-1-phenylnonan-2-yl]carbamate

[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-9-[(2-amino-2-oxoethyl)carbamoylamino]-3-hydroxy-2-[(4-methoxyphenyl)sulfonylamino]-6,6-dimethyl-1-phenylnonan-2-yl]carbamate (PubChem CID 90715606) has the molecular formula C34H49N5O10S and a molecular weight of 719.86 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)-9-[(2-amino-2-oxoethyl)carbamoylamino]-3-hydroxy-2-[(4-methoxyphenyl)sulfonylamino]-6,6-dimethyl-1-phenylnonan-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)-9-[(2-amino-2-oxoethyl)carbamoylamino]-3-hydroxy-2-[(4-methoxyphenyl)sulfonylamino]-6,6-dimethyl-1-phenylnonan-2-yl]carbamate
• PubChem CID: 90715606
• Molecular Formula: C34H49N5O10S
• Molecular Weight: 719.86 g/mol
• Exact Mass: 719.32
• IUPAC Name: [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-9-[(2-amino-2-oxoethyl)carbamoylamino]-3-hydroxy-2-[(4-methoxyphenyl)sulfonylamino]-6,6-dimethyl-1-phenylnonan-2-yl]carbamate
• SMILES: COc1ccc(S(=O)(=O)N[C@](Cc2ccccc2)(NC(=O)O[C@H]2CO[C@H]3OCC[C@H]32)[C@H](O)CCC(C)(C)CCCNC(=O)NCC(N)=O)cc1
• InChI: InChI=1S/C34H49N5O10S/c1-33(2,16-7-18-36-31(42)37-21-29(35)41)17-14-28(40)34(20-23-8-5-4-6-9-23,39-50(44,45)25-12-10-24(46-3)11-13-25)38-32(43)49-27-22-48-30-26(27)15-19-47-30/h4-6,8-13,26-28,30,39-40H,7,14-22H2,1-3H3,(H2,35,41)(H,38,43)(H2,36,37,42)/t26-,27-,28+,30+,34-/m0/s1
• InChIKey: BVCUXWQFFYHLSN-CWCZSTDOSA-N
• XLogP: 2.13
• TPSA: 216.64 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 18
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	719.86
LogP ≤ 5	2.13
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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)-9-[(2-amino-2-oxoethyl)carbamoylamino]-3-hydroxy-2-[(4-methoxyphenyl)sulfonylamino]-6,6-dimethyl-1-phenylnonan-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)-9-[(2-amino-2-oxoethyl)carbamoylamino]-3-hydroxy-2-[(4-methoxyphenyl)sulfonylamino]-6,6-dimethyl-1-phenylnonan-2-yl]carbamate (CID 90715606) is [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-9-[(2-amino-2-oxoethyl)carbamoylamino]-3-hydroxy-2-[(4-methoxyphenyl)sulfonylamino]-6,6-dimethyl-1-phenylnonan-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)-9-[(2-amino-2-oxoethyl)carbamoylamino]-3-hydroxy-2-[(4-methoxyphenyl)sulfonylamino]-6,6-dimethyl-1-phenylnonan-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)-9-[(2-amino-2-oxoethyl)carbamoylamino]-3-hydroxy-2-[(4-methoxyphenyl)sulfonylamino]-6,6-dimethyl-1-phenylnonan-2-yl]carbamate is COc1ccc(S(=O)(=O)N[C@](Cc2ccccc2)(NC(=O)O[C@H]2CO[C@H]3OCC[C@H]32)[C@H](O)CCC(C)(C)CCCNC(=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,3R)-9-[(2-amino-2-oxoethyl)carbamoylamino]-3-hydroxy-2-[(4-methoxyphenyl)sulfonylamino]-6,6-dimethyl-1-phenylnonan-2-yl]carbamate?

The InChIKey is BVCUXWQFFYHLSN-CWCZSTDOSA-N. The full InChI is InChI=1S/C34H49N5O10S/c1-33(2,16-7-18-36-31(42)37-21-29(35)41)17-14-28(40)34(20-23-8-5-4-6-9-23,39-50(44,45)25-12-10-24(46-3)11-13-25)38-32(43)49-27-22-48-30-26(27)15-19-47-30/h4-6,8-13,26-28,30,39-40H,7,14-22H2,1-3H3,(H2,35,41)(H,38,43)(H2,36,37,42)/t26-,27-,28+,30+,34-/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)-9-[(2-amino-2-oxoethyl)carbamoylamino]-3-hydroxy-2-[(4-methoxyphenyl)sulfonylamino]-6,6-dimethyl-1-phenylnonan-2-yl]carbamate?

[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-9-[(2-amino-2-oxoethyl)carbamoylamino]-3-hydroxy-2-[(4-methoxyphenyl)sulfonylamino]-6,6-dimethyl-1-phenylnonan-2-yl]carbamate has a molecular weight of 719.86 g/mol, XLogP of 2.13, 18 rotatable bonds, 6 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,3R)-9-[(2-amino-2-oxoethyl)carbamoylamino]-3-hydroxy-2-[(4-methoxyphenyl)sulfonylamino]-6,6-dimethyl-1-phenylnonan-2-yl]carbamate is sourced from PubChem (CID 90715606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).