2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[(2S)-4-[(4-amino-2,2-dimethylbutyl)-(4-aminophenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate

C29H42N4O7S — CID 59973860

About 2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[(2S)-4-[(4-amino-2,2-dimethylbutyl)-(4-aminophenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate

2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[(2S)-4-[(4-amino-2,2-dimethylbutyl)-(4-aminophenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate (PubChem CID 59973860) has the molecular formula C29H42N4O7S and a molecular weight of 590.74 g/mol. Its IUPAC name is 2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[(2S)-4-[(4-amino-2,2-dimethylbutyl)-(4-aminophenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate.

Molecular Properties

• Compound Name: 2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[(2S)-4-[(4-amino-2,2-dimethylbutyl)-(4-aminophenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
• PubChem CID: 59973860
• Molecular Formula: C29H42N4O7S
• Molecular Weight: 590.74 g/mol
• Exact Mass: 590.28
• IUPAC Name: 2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[(2S)-4-[(4-amino-2,2-dimethylbutyl)-(4-aminophenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
• SMILES: CC(C)(CCN)CN(CC(O)[C@H](Cc1ccccc1)NC(=O)OC1COC2OCCC12)S(=O)(=O)c1ccc(N)cc1
• InChI: InChI=1S/C29H42N4O7S/c1-29(2,13-14-30)19-33(41(36,37)22-10-8-21(31)9-11-22)17-25(34)24(16-20-6-4-3-5-7-20)32-28(35)40-26-18-39-27-23(26)12-15-38-27/h3-11,23-27,34H,12-19,30-31H2,1-2H3,(H,32,35)/t23?,24-,25?,26?,27?/m0/s1
• InChIKey: GZWUGMOYTUNYFO-KHOXHMNYSA-N
• XLogP: 2.09
• TPSA: 166.44 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	590.74
LogP ≤ 5	2.09
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[(2S)-4-[(4-amino-2,2-dimethylbutyl)-(4-aminophenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate (CID 59973860) is 2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[(2S)-4-[(4-amino-2,2-dimethylbutyl)-(4-aminophenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate.

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

The canonical SMILES for 2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[(2S)-4-[(4-amino-2,2-dimethylbutyl)-(4-aminophenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate is CC(C)(CCN)CN(CC(O)[C@H](Cc1ccccc1)NC(=O)OC1COC2OCCC12)S(=O)(=O)c1ccc(N)cc1.

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

The InChIKey is GZWUGMOYTUNYFO-KHOXHMNYSA-N. The full InChI is InChI=1S/C29H42N4O7S/c1-29(2,13-14-30)19-33(41(36,37)22-10-8-21(31)9-11-22)17-25(34)24(16-20-6-4-3-5-7-20)32-28(35)40-26-18-39-27-23(26)12-15-38-27/h3-11,23-27,34H,12-19,30-31H2,1-2H3,(H,32,35)/t23?,24-,25?,26?,27?/m0/s1.

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

2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[(2S)-4-[(4-amino-2,2-dimethylbutyl)-(4-aminophenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate has a molecular weight of 590.74 g/mol, XLogP of 2.09, 13 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[(2S)-4-[(4-amino-2,2-dimethylbutyl)-(4-aminophenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate is sourced from PubChem (CID 59973860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).