ethane;methyl N-[1-[[4-[(2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yloxycarbonylamino)-benzylamino]-3-hydroxy-1-(4-methylphenyl)butan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

C37H58N4O8 — CID 91007549

About ethane;methyl N-[1-[[4-[(2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yloxycarbonylamino)-benzylamino]-3-hydroxy-1-(4-methylphenyl)butan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

ethane;methyl N-[1-[[4-[(2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yloxycarbonylamino)-benzylamino]-3-hydroxy-1-(4-methylphenyl)butan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (PubChem CID 91007549) has the molecular formula C37H58N4O8 and a molecular weight of 686.89 g/mol. Its IUPAC name is ethane;methyl N-[1-[[4-[(2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yloxycarbonylamino)-benzylamino]-3-hydroxy-1-(4-methylphenyl)butan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: ethane;methyl N-[1-[[4-[(2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yloxycarbonylamino)-benzylamino]-3-hydroxy-1-(4-methylphenyl)butan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 91007549
• Molecular Formula: C37H58N4O8
• Molecular Weight: 686.89 g/mol
• Exact Mass: 686.43
• IUPAC Name: ethane;methyl N-[1-[[4-[(2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yloxycarbonylamino)-benzylamino]-3-hydroxy-1-(4-methylphenyl)butan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• SMILES: CC.CC.COC(=O)NC(C(=O)NC(Cc1ccc(C)cc1)C(O)CN(Cc1ccccc1)NC(=O)OC1COC2OCCC12)C(C)(C)C
• InChI: InChI=1S/C33H46N4O8.2C2H6/c1-21-11-13-22(14-12-21)17-25(34-29(39)28(33(2,3)4)35-31(40)42-5)26(38)19-37(18-23-9-7-6-8-10-23)36-32(41)45-27-20-44-30-24(27)15-16-43-30;2*1-2/h6-14,24-28,30,38H,15-20H2,1-5H3,(H,34,39)(H,35,40)(H,36,41);2*1-2H3
• InChIKey: INFSRJSJCMSOJP-UHFFFAOYSA-N
• XLogP: 5.11
• TPSA: 147.69 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	686.89
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethane;methyl N-[1-[[4-[(2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yloxycarbonylamino)-benzylamino]-3-hydroxy-1-(4-methylphenyl)butan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of ethane;methyl N-[1-[[4-[(2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yloxycarbonylamino)-benzylamino]-3-hydroxy-1-(4-methylphenyl)butan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (CID 91007549) is ethane;methyl N-[1-[[4-[(2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yloxycarbonylamino)-benzylamino]-3-hydroxy-1-(4-methylphenyl)butan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for ethane;methyl N-[1-[[4-[(2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yloxycarbonylamino)-benzylamino]-3-hydroxy-1-(4-methylphenyl)butan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for ethane;methyl N-[1-[[4-[(2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yloxycarbonylamino)-benzylamino]-3-hydroxy-1-(4-methylphenyl)butan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is CC.CC.COC(=O)NC(C(=O)NC(Cc1ccc(C)cc1)C(O)CN(Cc1ccccc1)NC(=O)OC1COC2OCCC12)C(C)(C)C.

What is the InChIKey of ethane;methyl N-[1-[[4-[(2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yloxycarbonylamino)-benzylamino]-3-hydroxy-1-(4-methylphenyl)butan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The InChIKey is INFSRJSJCMSOJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H46N4O8.2C2H6/c1-21-11-13-22(14-12-21)17-25(34-29(39)28(33(2,3)4)35-31(40)42-5)26(38)19-37(18-23-9-7-6-8-10-23)36-32(41)45-27-20-44-30-24(27)15-16-43-30;2*1-2/h6-14,24-28,30,38H,15-20H2,1-5H3,(H,34,39)(H,35,40)(H,36,41);2*1-2H3.

What are the key properties of ethane;methyl N-[1-[[4-[(2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yloxycarbonylamino)-benzylamino]-3-hydroxy-1-(4-methylphenyl)butan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

ethane;methyl N-[1-[[4-[(2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yloxycarbonylamino)-benzylamino]-3-hydroxy-1-(4-methylphenyl)butan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate has a molecular weight of 686.89 g/mol, XLogP of 5.11, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;methyl N-[1-[[4-[(2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yloxycarbonylamino)-benzylamino]-3-hydroxy-1-(4-methylphenyl)butan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 91007549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).