tert-butyl N-[1-(2,5-difluorophenyl)-3-[[3-[(3S,4R)-3-hydroxy-2-oxo-4-(phenylmethoxycarbonylamino)-5-(4-pyridin-3-ylphenyl)pentyl]benzoyl]amino]propan-2-yl]carbamate

C45H46F2N4O7 — CID 58075919

About tert-butyl N-[1-(2,5-difluorophenyl)-3-[[3-[(3S,4R)-3-hydroxy-2-oxo-4-(phenylmethoxycarbonylamino)-5-(4-pyridin-3-ylphenyl)pentyl]benzoyl]amino]propan-2-yl]carbamate

tert-butyl N-[1-(2,5-difluorophenyl)-3-[[3-[(3S,4R)-3-hydroxy-2-oxo-4-(phenylmethoxycarbonylamino)-5-(4-pyridin-3-ylphenyl)pentyl]benzoyl]amino]propan-2-yl]carbamate (PubChem CID 58075919) has the molecular formula C45H46F2N4O7 and a molecular weight of 792.88 g/mol. Its IUPAC name is tert-butyl N-[1-(2,5-difluorophenyl)-3-[[3-[(3S,4R)-3-hydroxy-2-oxo-4-(phenylmethoxycarbonylamino)-5-(4-pyridin-3-ylphenyl)pentyl]benzoyl]amino]propan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-(2,5-difluorophenyl)-3-[[3-[(3S,4R)-3-hydroxy-2-oxo-4-(phenylmethoxycarbonylamino)-5-(4-pyridin-3-ylphenyl)pentyl]benzoyl]amino]propan-2-yl]carbamate
• PubChem CID: 58075919
• Molecular Formula: C45H46F2N4O7
• Molecular Weight: 792.88 g/mol
• Exact Mass: 792.33
• IUPAC Name: tert-butyl N-[1-(2,5-difluorophenyl)-3-[[3-[(3S,4R)-3-hydroxy-2-oxo-4-(phenylmethoxycarbonylamino)-5-(4-pyridin-3-ylphenyl)pentyl]benzoyl]amino]propan-2-yl]carbamate
• SMILES: CC(C)(C)OC(=O)NC(CNC(=O)c1cccc(CC(=O)[C@@H](O)[C@@H](Cc2ccc(-c3cccnc3)cc2)NC(=O)OCc2ccccc2)c1)Cc1cc(F)ccc1F
• InChI: InChI=1S/C45H46F2N4O7/c1-45(2,3)58-44(56)50-37(25-35-24-36(46)18-19-38(35)47)27-49-42(54)33-12-7-11-31(21-33)23-40(52)41(53)39(51-43(55)57-28-30-9-5-4-6-10-30)22-29-14-16-32(17-15-29)34-13-8-20-48-26-34/h4-21,24,26,37,39,41,53H,22-23,25,27-28H2,1-3H3,(H,49,54)(H,50,56)(H,51,55)/t37?,39-,41+/m1/s1
• InChIKey: JQKFZFJCJYJXMN-XSUGVGSCSA-N
• XLogP: 6.90
• TPSA: 155.95 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	792.88
LogP ≤ 5	6.90
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(2,5-difluorophenyl)-3-[[3-[(3S,4R)-3-hydroxy-2-oxo-4-(phenylmethoxycarbonylamino)-5-(4-pyridin-3-ylphenyl)pentyl]benzoyl]amino]propan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-(2,5-difluorophenyl)-3-[[3-[(3S,4R)-3-hydroxy-2-oxo-4-(phenylmethoxycarbonylamino)-5-(4-pyridin-3-ylphenyl)pentyl]benzoyl]amino]propan-2-yl]carbamate (CID 58075919) is tert-butyl N-[1-(2,5-difluorophenyl)-3-[[3-[(3S,4R)-3-hydroxy-2-oxo-4-(phenylmethoxycarbonylamino)-5-(4-pyridin-3-ylphenyl)pentyl]benzoyl]amino]propan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-(2,5-difluorophenyl)-3-[[3-[(3S,4R)-3-hydroxy-2-oxo-4-(phenylmethoxycarbonylamino)-5-(4-pyridin-3-ylphenyl)pentyl]benzoyl]amino]propan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-(2,5-difluorophenyl)-3-[[3-[(3S,4R)-3-hydroxy-2-oxo-4-(phenylmethoxycarbonylamino)-5-(4-pyridin-3-ylphenyl)pentyl]benzoyl]amino]propan-2-yl]carbamate is CC(C)(C)OC(=O)NC(CNC(=O)c1cccc(CC(=O)[C@@H](O)[C@@H](Cc2ccc(-c3cccnc3)cc2)NC(=O)OCc2ccccc2)c1)Cc1cc(F)ccc1F.

What is the InChIKey of tert-butyl N-[1-(2,5-difluorophenyl)-3-[[3-[(3S,4R)-3-hydroxy-2-oxo-4-(phenylmethoxycarbonylamino)-5-(4-pyridin-3-ylphenyl)pentyl]benzoyl]amino]propan-2-yl]carbamate?

The InChIKey is JQKFZFJCJYJXMN-XSUGVGSCSA-N. The full InChI is InChI=1S/C45H46F2N4O7/c1-45(2,3)58-44(56)50-37(25-35-24-36(46)18-19-38(35)47)27-49-42(54)33-12-7-11-31(21-33)23-40(52)41(53)39(51-43(55)57-28-30-9-5-4-6-10-30)22-29-14-16-32(17-15-29)34-13-8-20-48-26-34/h4-21,24,26,37,39,41,53H,22-23,25,27-28H2,1-3H3,(H,49,54)(H,50,56)(H,51,55)/t37?,39-,41+/m1/s1.

What are the key properties of tert-butyl N-[1-(2,5-difluorophenyl)-3-[[3-[(3S,4R)-3-hydroxy-2-oxo-4-(phenylmethoxycarbonylamino)-5-(4-pyridin-3-ylphenyl)pentyl]benzoyl]amino]propan-2-yl]carbamate?

tert-butyl N-[1-(2,5-difluorophenyl)-3-[[3-[(3S,4R)-3-hydroxy-2-oxo-4-(phenylmethoxycarbonylamino)-5-(4-pyridin-3-ylphenyl)pentyl]benzoyl]amino]propan-2-yl]carbamate has a molecular weight of 792.88 g/mol, XLogP of 6.90, 16 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-(2,5-difluorophenyl)-3-[[3-[(3S,4R)-3-hydroxy-2-oxo-4-(phenylmethoxycarbonylamino)-5-(4-pyridin-3-ylphenyl)pentyl]benzoyl]amino]propan-2-yl]carbamate is sourced from PubChem (CID 58075919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).