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

C37H45ClFN5O8 — CID 70308587

About methyl N-[1-[[4-[(2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yloxycarbonylamino)-[(3-chloro-2-fluorophenyl)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-chloro-2-fluorophenyl)methyl]amino]-3-hydroxy-1-(4-pyridin-3-ylphenyl)butan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (PubChem CID 70308587) has the molecular formula C37H45ClFN5O8 and a molecular weight of 742.25 g/mol. Its IUPAC name is methyl N-[1-[[4-[(2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yloxycarbonylamino)-[(3-chloro-2-fluorophenyl)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-chloro-2-fluorophenyl)methyl]amino]-3-hydroxy-1-(4-pyridin-3-ylphenyl)butan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 70308587
• Molecular Formula: C37H45ClFN5O8
• Molecular Weight: 742.25 g/mol
• Exact Mass: 741.29
• IUPAC Name: methyl N-[1-[[4-[(2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yloxycarbonylamino)-[(3-chloro-2-fluorophenyl)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)c1F)NC(=O)OC1COC2OCCC12)C(C)(C)C
• InChI: InChI=1S/C37H45ClFN5O8/c1-37(2,3)32(42-35(47)49-4)33(46)41-28(17-22-10-12-23(13-11-22)24-8-6-15-40-18-24)29(45)20-44(19-25-7-5-9-27(38)31(25)39)43-36(48)52-30-21-51-34-26(30)14-16-50-34/h5-13,15,18,26,28-30,32,34,45H,14,16-17,19-21H2,1-4H3,(H,41,46)(H,42,47)(H,43,48)
• InChIKey: NQWJDBWMWJFMHN-UHFFFAOYSA-N
• XLogP: 4.60
• TPSA: 160.58 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	742.25
LogP ≤ 5	4.60
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-chloro-2-fluorophenyl)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-chloro-2-fluorophenyl)methyl]amino]-3-hydroxy-1-(4-pyridin-3-ylphenyl)butan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (CID 70308587) is methyl N-[1-[[4-[(2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yloxycarbonylamino)-[(3-chloro-2-fluorophenyl)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-chloro-2-fluorophenyl)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-chloro-2-fluorophenyl)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)c1F)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-chloro-2-fluorophenyl)methyl]amino]-3-hydroxy-1-(4-pyridin-3-ylphenyl)butan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The InChIKey is NQWJDBWMWJFMHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H45ClFN5O8/c1-37(2,3)32(42-35(47)49-4)33(46)41-28(17-22-10-12-23(13-11-22)24-8-6-15-40-18-24)29(45)20-44(19-25-7-5-9-27(38)31(25)39)43-36(48)52-30-21-51-34-26(30)14-16-50-34/h5-13,15,18,26,28-30,32,34,45H,14,16-17,19-21H2,1-4H3,(H,41,46)(H,42,47)(H,43,48).

What are the key properties of methyl N-[1-[[4-[(2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yloxycarbonylamino)-[(3-chloro-2-fluorophenyl)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-chloro-2-fluorophenyl)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 742.25 g/mol, XLogP of 4.60, 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-chloro-2-fluorophenyl)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 70308587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).