methyl N-[1-[2-[5-chloro-4-[8-[5-chloro-2-[1-[2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-4-yl]-4,5-dihydrothieno[3,2-d][1]benzoxepin-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C39H46Cl2N8O7S — CID 123809382

About methyl N-[1-[2-[5-chloro-4-[8-[5-chloro-2-[1-[2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-4-yl]-4,5-dihydrothieno[3,2-d][1]benzoxepin-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[1-[2-[5-chloro-4-[8-[5-chloro-2-[1-[2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-4-yl]-4,5-dihydrothieno[3,2-d][1]benzoxepin-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 123809382) has the molecular formula C39H46Cl2N8O7S and a molecular weight of 841.82 g/mol. Its IUPAC name is methyl N-[1-[2-[5-chloro-4-[8-[5-chloro-2-[1-[2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-4-yl]-4,5-dihydrothieno[3,2-d][1]benzoxepin-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[1-[2-[5-chloro-4-[8-[5-chloro-2-[1-[2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-4-yl]-4,5-dihydrothieno[3,2-d][1]benzoxepin-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 123809382
• Molecular Formula: C39H46Cl2N8O7S
• Molecular Weight: 841.82 g/mol
• Exact Mass: 840.26
• IUPAC Name: methyl N-[1-[2-[5-chloro-4-[8-[5-chloro-2-[1-[2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-4-yl]-4,5-dihydrothieno[3,2-d][1]benzoxepin-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: CCC(NC(=O)OC)C(=O)N1CCCC1c1nc(-c2ccc3c(c2)OCCc2cc(-c4nc(C5CCCN5C(=O)C(NC(=O)OC)C(C)C)[nH]c4Cl)sc2-3)c(Cl)[nH]1
• InChI: InChI=1S/C39H46Cl2N8O7S/c1-6-23(42-38(52)54-4)36(50)48-14-7-9-24(48)34-43-29(32(40)46-34)20-11-12-22-26(17-20)56-16-13-21-18-27(57-31(21)22)30-33(41)47-35(44-30)25-10-8-15-49(25)37(51)28(19(2)3)45-39(53)55-5/h11-12,17-19,23-25,28H,6-10,13-16H2,1-5H3,(H,42,52)(H,43,46)(H,44,47)(H,45,53)
• InChIKey: KDDDZPMRFUQGPG-UHFFFAOYSA-N
• XLogP: 7.28
• TPSA: 183.87 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	841.82
LogP ≤ 5	7.28
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of methyl N-[1-[2-[5-chloro-4-[8-[5-chloro-2-[1-[2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-4-yl]-4,5-dihydrothieno[3,2-d][1]benzoxepin-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[1-[2-[5-chloro-4-[8-[5-chloro-2-[1-[2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-4-yl]-4,5-dihydrothieno[3,2-d][1]benzoxepin-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 123809382) is methyl N-[1-[2-[5-chloro-4-[8-[5-chloro-2-[1-[2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-4-yl]-4,5-dihydrothieno[3,2-d][1]benzoxepin-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[1-[2-[5-chloro-4-[8-[5-chloro-2-[1-[2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-4-yl]-4,5-dihydrothieno[3,2-d][1]benzoxepin-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[1-[2-[5-chloro-4-[8-[5-chloro-2-[1-[2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-4-yl]-4,5-dihydrothieno[3,2-d][1]benzoxepin-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is CCC(NC(=O)OC)C(=O)N1CCCC1c1nc(-c2ccc3c(c2)OCCc2cc(-c4nc(C5CCCN5C(=O)C(NC(=O)OC)C(C)C)[nH]c4Cl)sc2-3)c(Cl)[nH]1.

What is the InChIKey of methyl N-[1-[2-[5-chloro-4-[8-[5-chloro-2-[1-[2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-4-yl]-4,5-dihydrothieno[3,2-d][1]benzoxepin-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is KDDDZPMRFUQGPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H46Cl2N8O7S/c1-6-23(42-38(52)54-4)36(50)48-14-7-9-24(48)34-43-29(32(40)46-34)20-11-12-22-26(17-20)56-16-13-21-18-27(57-31(21)22)30-33(41)47-35(44-30)25-10-8-15-49(25)37(51)28(19(2)3)45-39(53)55-5/h11-12,17-19,23-25,28H,6-10,13-16H2,1-5H3,(H,42,52)(H,43,46)(H,44,47)(H,45,53).

What are the key properties of methyl N-[1-[2-[5-chloro-4-[8-[5-chloro-2-[1-[2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-4-yl]-4,5-dihydrothieno[3,2-d][1]benzoxepin-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

methyl N-[1-[2-[5-chloro-4-[8-[5-chloro-2-[1-[2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-4-yl]-4,5-dihydrothieno[3,2-d][1]benzoxepin-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 841.82 g/mol, XLogP of 7.28, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[1-[2-[5-chloro-4-[8-[5-chloro-2-[1-[2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-4-yl]-4,5-dihydrothieno[3,2-d][1]benzoxepin-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 123809382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).