tert-butyl N-[[(2R,3S)-3-[[(4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-2-hydroxy-4-phenylbutyl]-(4-methoxyphenyl)sulfonylamino]carbamate

C29H39N3O10S — CID 58779306

About tert-butyl N-[[(2R,3S)-3-[[(4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-2-hydroxy-4-phenylbutyl]-(4-methoxyphenyl)sulfonylamino]carbamate

tert-butyl N-[[(2R,3S)-3-[[(4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-2-hydroxy-4-phenylbutyl]-(4-methoxyphenyl)sulfonylamino]carbamate (PubChem CID 58779306) has the molecular formula C29H39N3O10S and a molecular weight of 621.71 g/mol. Its IUPAC name is tert-butyl N-[[(2R,3S)-3-[[(4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-2-hydroxy-4-phenylbutyl]-(4-methoxyphenyl)sulfonylamino]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[[(2R,3S)-3-[[(4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-2-hydroxy-4-phenylbutyl]-(4-methoxyphenyl)sulfonylamino]carbamate
• PubChem CID: 58779306
• Molecular Formula: C29H39N3O10S
• Molecular Weight: 621.71 g/mol
• Exact Mass: 621.24
• IUPAC Name: tert-butyl N-[[(2R,3S)-3-[[(4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-2-hydroxy-4-phenylbutyl]-(4-methoxyphenyl)sulfonylamino]carbamate
• SMILES: COc1ccc(S(=O)(=O)N(C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@H]2CO[C@H]3OCCC32)NC(=O)OC(C)(C)C)cc1
• InChI: InChI=1S/C29H39N3O10S/c1-29(2,3)42-28(35)31-32(43(36,37)21-12-10-20(38-4)11-13-21)17-24(33)23(16-19-8-6-5-7-9-19)30-27(34)41-25-18-40-26-22(25)14-15-39-26/h5-13,22-26,33H,14-18H2,1-4H3,(H,30,34)(H,31,35)/t22?,23-,24+,25-,26+/m0/s1
• InChIKey: QCZXBCYKBUPPEE-CGQFLDJJSA-N
• XLogP: 2.59
• TPSA: 161.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	621.71
LogP ≤ 5	2.59
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[(2R,3S)-3-[[(4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-2-hydroxy-4-phenylbutyl]-(4-methoxyphenyl)sulfonylamino]carbamate?

The IUPAC name of tert-butyl N-[[(2R,3S)-3-[[(4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-2-hydroxy-4-phenylbutyl]-(4-methoxyphenyl)sulfonylamino]carbamate (CID 58779306) is tert-butyl N-[[(2R,3S)-3-[[(4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-2-hydroxy-4-phenylbutyl]-(4-methoxyphenyl)sulfonylamino]carbamate.

What is the SMILES notation for tert-butyl N-[[(2R,3S)-3-[[(4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-2-hydroxy-4-phenylbutyl]-(4-methoxyphenyl)sulfonylamino]carbamate?

The canonical SMILES for tert-butyl N-[[(2R,3S)-3-[[(4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-2-hydroxy-4-phenylbutyl]-(4-methoxyphenyl)sulfonylamino]carbamate is COc1ccc(S(=O)(=O)N(C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@H]2CO[C@H]3OCCC32)NC(=O)OC(C)(C)C)cc1.

What is the InChIKey of tert-butyl N-[[(2R,3S)-3-[[(4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-2-hydroxy-4-phenylbutyl]-(4-methoxyphenyl)sulfonylamino]carbamate?

The InChIKey is QCZXBCYKBUPPEE-CGQFLDJJSA-N. The full InChI is InChI=1S/C29H39N3O10S/c1-29(2,3)42-28(35)31-32(43(36,37)21-12-10-20(38-4)11-13-21)17-24(33)23(16-19-8-6-5-7-9-19)30-27(34)41-25-18-40-26-22(25)14-15-39-26/h5-13,22-26,33H,14-18H2,1-4H3,(H,30,34)(H,31,35)/t22?,23-,24+,25-,26+/m0/s1.

What are the key properties of tert-butyl N-[[(2R,3S)-3-[[(4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-2-hydroxy-4-phenylbutyl]-(4-methoxyphenyl)sulfonylamino]carbamate?

tert-butyl N-[[(2R,3S)-3-[[(4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-2-hydroxy-4-phenylbutyl]-(4-methoxyphenyl)sulfonylamino]carbamate has a molecular weight of 621.71 g/mol, XLogP of 2.59, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[[(2R,3S)-3-[[(4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-2-hydroxy-4-phenylbutyl]-(4-methoxyphenyl)sulfonylamino]carbamate is sourced from PubChem (CID 58779306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).