2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[(2S,3R)-1-[4-(3-aminopropoxy)phenyl]-4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxybutan-2-yl]carbamate

C31H43N3O10S — CID 142654419

About 2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[(2S,3R)-1-[4-(3-aminopropoxy)phenyl]-4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxybutan-2-yl]carbamate

2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[(2S,3R)-1-[4-(3-aminopropoxy)phenyl]-4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxybutan-2-yl]carbamate (PubChem CID 142654419) has the molecular formula C31H43N3O10S and a molecular weight of 649.76 g/mol. Its IUPAC name is 2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[(2S,3R)-1-[4-(3-aminopropoxy)phenyl]-4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxybutan-2-yl]carbamate.

Molecular Properties

• Compound Name: 2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[(2S,3R)-1-[4-(3-aminopropoxy)phenyl]-4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxybutan-2-yl]carbamate
• PubChem CID: 142654419
• Molecular Formula: C31H43N3O10S
• Molecular Weight: 649.76 g/mol
• Exact Mass: 649.27
• IUPAC Name: 2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[(2S,3R)-1-[4-(3-aminopropoxy)phenyl]-4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxybutan-2-yl]carbamate
• SMILES: CC(C)CN(C[C@@H](O)[C@H](Cc1ccc(OCCCN)cc1)NC(=O)OC1COC2OCCC12)S(=O)(=O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C31H43N3O10S/c1-20(2)16-34(45(37,38)23-8-9-27-28(15-23)43-19-42-27)17-26(35)25(14-21-4-6-22(7-5-21)39-12-3-11-32)33-31(36)44-29-18-41-30-24(29)10-13-40-30/h4-9,15,20,24-26,29-30,35H,3,10-14,16-19,32H2,1-2H3,(H,33,36)/t24?,25-,26+,29?,30?/m0/s1
• InChIKey: SKQAUBWFCCHFTD-KMMBHMKVSA-N
• XLogP: 2.25
• TPSA: 168.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	649.76
LogP ≤ 5	2.25
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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,3R)-1-[4-(3-aminopropoxy)phenyl]-4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxybutan-2-yl]carbamate?

The IUPAC name of 2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[(2S,3R)-1-[4-(3-aminopropoxy)phenyl]-4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxybutan-2-yl]carbamate (CID 142654419) is 2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[(2S,3R)-1-[4-(3-aminopropoxy)phenyl]-4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxybutan-2-yl]carbamate.

What is the SMILES notation for 2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[(2S,3R)-1-[4-(3-aminopropoxy)phenyl]-4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxybutan-2-yl]carbamate?

The canonical SMILES for 2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[(2S,3R)-1-[4-(3-aminopropoxy)phenyl]-4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxybutan-2-yl]carbamate is CC(C)CN(C[C@@H](O)[C@H](Cc1ccc(OCCCN)cc1)NC(=O)OC1COC2OCCC12)S(=O)(=O)c1ccc2c(c1)OCO2.

What is the InChIKey of 2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[(2S,3R)-1-[4-(3-aminopropoxy)phenyl]-4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxybutan-2-yl]carbamate?

The InChIKey is SKQAUBWFCCHFTD-KMMBHMKVSA-N. The full InChI is InChI=1S/C31H43N3O10S/c1-20(2)16-34(45(37,38)23-8-9-27-28(15-23)43-19-42-27)17-26(35)25(14-21-4-6-22(7-5-21)39-12-3-11-32)33-31(36)44-29-18-41-30-24(29)10-13-40-30/h4-9,15,20,24-26,29-30,35H,3,10-14,16-19,32H2,1-2H3,(H,33,36)/t24?,25-,26+,29?,30?/m0/s1.

What are the key properties of 2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[(2S,3R)-1-[4-(3-aminopropoxy)phenyl]-4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxybutan-2-yl]carbamate?

2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[(2S,3R)-1-[4-(3-aminopropoxy)phenyl]-4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxybutan-2-yl]carbamate has a molecular weight of 649.76 g/mol, XLogP of 2.25, 15 rotatable bonds, 3 hydrogen bond donors, and 11 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,3R)-1-[4-(3-aminopropoxy)phenyl]-4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxybutan-2-yl]carbamate is sourced from PubChem (CID 142654419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).