tert-butyl N-[(3R)-7-[[(1R)-2,2-difluorocyclopropyl]carbamoyl]-5-[(4-methoxyphenyl)methyl]-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-3-yl]carbamate

C26H29F2N3O7S — CID 134609255

About tert-butyl N-[(3R)-7-[[(1R)-2,2-difluorocyclopropyl]carbamoyl]-5-[(4-methoxyphenyl)methyl]-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-3-yl]carbamate

tert-butyl N-[(3R)-7-[[(1R)-2,2-difluorocyclopropyl]carbamoyl]-5-[(4-methoxyphenyl)methyl]-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-3-yl]carbamate (PubChem CID 134609255) has the molecular formula C26H29F2N3O7S and a molecular weight of 565.60 g/mol. Its IUPAC name is tert-butyl N-[(3R)-7-[[(1R)-2,2-difluorocyclopropyl]carbamoyl]-5-[(4-methoxyphenyl)methyl]-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-3-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(3R)-7-[[(1R)-2,2-difluorocyclopropyl]carbamoyl]-5-[(4-methoxyphenyl)methyl]-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-3-yl]carbamate
• PubChem CID: 134609255
• Molecular Formula: C26H29F2N3O7S
• Molecular Weight: 565.60 g/mol
• Exact Mass: 565.17
• IUPAC Name: tert-butyl N-[(3R)-7-[[(1R)-2,2-difluorocyclopropyl]carbamoyl]-5-[(4-methoxyphenyl)methyl]-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-3-yl]carbamate
• SMILES: COc1ccc(CN2C(=O)[C@@H](NC(=O)OC(C)(C)C)CS(=O)(=O)c3ccc(C(=O)N[C@@H]4CC4(F)F)cc32)cc1
• InChI: InChI=1S/C26H29F2N3O7S/c1-25(2,3)38-24(34)29-18-14-39(35,36)20-10-7-16(22(32)30-21-12-26(21,27)28)11-19(20)31(23(18)33)13-15-5-8-17(37-4)9-6-15/h5-11,18,21H,12-14H2,1-4H3,(H,29,34)(H,30,32)/t18-,21+/m0/s1
• InChIKey: LLUACABLWTWCHL-GHTZIAJQSA-N
• XLogP: 3.05
• TPSA: 131.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.60
LogP ≤ 5	3.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R)-7-[[(1R)-2,2-difluorocyclopropyl]carbamoyl]-5-[(4-methoxyphenyl)methyl]-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-3-yl]carbamate?

The IUPAC name of tert-butyl N-[(3R)-7-[[(1R)-2,2-difluorocyclopropyl]carbamoyl]-5-[(4-methoxyphenyl)methyl]-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-3-yl]carbamate (CID 134609255) is tert-butyl N-[(3R)-7-[[(1R)-2,2-difluorocyclopropyl]carbamoyl]-5-[(4-methoxyphenyl)methyl]-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-3-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(3R)-7-[[(1R)-2,2-difluorocyclopropyl]carbamoyl]-5-[(4-methoxyphenyl)methyl]-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-3-yl]carbamate?

The canonical SMILES for tert-butyl N-[(3R)-7-[[(1R)-2,2-difluorocyclopropyl]carbamoyl]-5-[(4-methoxyphenyl)methyl]-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-3-yl]carbamate is COc1ccc(CN2C(=O)[C@@H](NC(=O)OC(C)(C)C)CS(=O)(=O)c3ccc(C(=O)N[C@@H]4CC4(F)F)cc32)cc1.

What is the InChIKey of tert-butyl N-[(3R)-7-[[(1R)-2,2-difluorocyclopropyl]carbamoyl]-5-[(4-methoxyphenyl)methyl]-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-3-yl]carbamate?

The InChIKey is LLUACABLWTWCHL-GHTZIAJQSA-N. The full InChI is InChI=1S/C26H29F2N3O7S/c1-25(2,3)38-24(34)29-18-14-39(35,36)20-10-7-16(22(32)30-21-12-26(21,27)28)11-19(20)31(23(18)33)13-15-5-8-17(37-4)9-6-15/h5-11,18,21H,12-14H2,1-4H3,(H,29,34)(H,30,32)/t18-,21+/m0/s1.

What are the key properties of tert-butyl N-[(3R)-7-[[(1R)-2,2-difluorocyclopropyl]carbamoyl]-5-[(4-methoxyphenyl)methyl]-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-3-yl]carbamate?

tert-butyl N-[(3R)-7-[[(1R)-2,2-difluorocyclopropyl]carbamoyl]-5-[(4-methoxyphenyl)methyl]-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-3-yl]carbamate has a molecular weight of 565.60 g/mol, XLogP of 3.05, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(3R)-7-[[(1R)-2,2-difluorocyclopropyl]carbamoyl]-5-[(4-methoxyphenyl)methyl]-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-3-yl]carbamate is sourced from PubChem (CID 134609255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).