methyl N-[1-[[4-[(2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yloxycarbonylamino)-[(3-chlorophenyl)methyl]amino]-3-hydroxy-1-(4-pyridin-3-ylphenyl)butan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

C37H46ClN5O8 — CID 70310871

About methyl N-[1-[[4-[(2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yloxycarbonylamino)-[(3-chlorophenyl)methyl]amino]-3-hydroxy-1-(4-pyridin-3-ylphenyl)butan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

methyl N-[1-[[4-[(2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yloxycarbonylamino)-[(3-chlorophenyl)methyl]amino]-3-hydroxy-1-(4-pyridin-3-ylphenyl)butan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (PubChem CID 70310871) has the molecular formula C37H46ClN5O8 and a molecular weight of 724.26 g/mol. Its IUPAC name is methyl N-[1-[[4-[(2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yloxycarbonylamino)-[(3-chlorophenyl)methyl]amino]-3-hydroxy-1-(4-pyridin-3-ylphenyl)butan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[1-[[4-[(2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yloxycarbonylamino)-[(3-chlorophenyl)methyl]amino]-3-hydroxy-1-(4-pyridin-3-ylphenyl)butan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 70310871
• Molecular Formula: C37H46ClN5O8
• Molecular Weight: 724.26 g/mol
• Exact Mass: 723.30
• IUPAC Name: methyl N-[1-[[4-[(2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yloxycarbonylamino)-[(3-chlorophenyl)methyl]amino]-3-hydroxy-1-(4-pyridin-3-ylphenyl)butan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)NC(C(=O)NC(Cc1ccc(-c2cccnc2)cc1)C(O)CN(Cc1cccc(Cl)c1)NC(=O)OC1COC2OCCC12)C(C)(C)C
• InChI: InChI=1S/C37H46ClN5O8/c1-37(2,3)32(41-35(46)48-4)33(45)40-29(18-23-10-12-25(13-11-23)26-8-6-15-39-19-26)30(44)21-43(20-24-7-5-9-27(38)17-24)42-36(47)51-31-22-50-34-28(31)14-16-49-34/h5-13,15,17,19,28-32,34,44H,14,16,18,20-22H2,1-4H3,(H,40,45)(H,41,46)(H,42,47)
• InChIKey: BLFJXBBBSJRUCX-UHFFFAOYSA-N
• XLogP: 4.47
• TPSA: 160.58 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	724.26
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	4
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 methyl N-[1-[[4-[(2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yloxycarbonylamino)-[(3-chlorophenyl)methyl]amino]-3-hydroxy-1-(4-pyridin-3-ylphenyl)butan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[1-[[4-[(2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yloxycarbonylamino)-[(3-chlorophenyl)methyl]amino]-3-hydroxy-1-(4-pyridin-3-ylphenyl)butan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (CID 70310871) is methyl N-[1-[[4-[(2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yloxycarbonylamino)-[(3-chlorophenyl)methyl]amino]-3-hydroxy-1-(4-pyridin-3-ylphenyl)butan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

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

The canonical SMILES for methyl N-[1-[[4-[(2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yloxycarbonylamino)-[(3-chlorophenyl)methyl]amino]-3-hydroxy-1-(4-pyridin-3-ylphenyl)butan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is COC(=O)NC(C(=O)NC(Cc1ccc(-c2cccnc2)cc1)C(O)CN(Cc1cccc(Cl)c1)NC(=O)OC1COC2OCCC12)C(C)(C)C.

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

The InChIKey is BLFJXBBBSJRUCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H46ClN5O8/c1-37(2,3)32(41-35(46)48-4)33(45)40-29(18-23-10-12-25(13-11-23)26-8-6-15-39-19-26)30(44)21-43(20-24-7-5-9-27(38)17-24)42-36(47)51-31-22-50-34-28(31)14-16-49-34/h5-13,15,17,19,28-32,34,44H,14,16,18,20-22H2,1-4H3,(H,40,45)(H,41,46)(H,42,47).

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

methyl N-[1-[[4-[(2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yloxycarbonylamino)-[(3-chlorophenyl)methyl]amino]-3-hydroxy-1-(4-pyridin-3-ylphenyl)butan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate has a molecular weight of 724.26 g/mol, XLogP of 4.47, 13 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[1-[[4-[(2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yloxycarbonylamino)-[(3-chlorophenyl)methyl]amino]-3-hydroxy-1-(4-pyridin-3-ylphenyl)butan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 70310871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).