tert-butyl (4R)-8-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxooctanoate

C45H63F2N5O8 — CID 159980377

About tert-butyl (4R)-8-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxooctanoate

tert-butyl (4R)-8-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxooctanoate (PubChem CID 159980377) has the molecular formula C45H63F2N5O8 and a molecular weight of 840.02 g/mol. Its IUPAC name is tert-butyl (4R)-8-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxooctanoate.

Molecular Properties

• Compound Name: tert-butyl (4R)-8-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxooctanoate
• PubChem CID: 159980377
• Molecular Formula: C45H63F2N5O8
• Molecular Weight: 840.02 g/mol
• Exact Mass: 839.46
• IUPAC Name: tert-butyl (4R)-8-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxooctanoate
• SMILES: CC(C)(C)OC(=O)CC[C@@H](NC(=O)OC(C)(C)C)C(=O)CCCNC(=O)[C@@H](N)CCN(C(=O)CO)[C@@H](c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1)C(C)(C)C
• InChI: InChI=1S/C45H63F2N5O8/c1-43(2,3)40(36-24-30(32-25-31(46)17-18-33(32)47)27-51(36)26-29-14-11-10-12-15-29)52(38(55)28-53)23-21-34(48)41(57)49-22-13-16-37(54)35(50-42(58)60-45(7,8)9)19-20-39(56)59-44(4,5)6/h10-12,14-15,17-18,24-25,27,34-35,40,53H,13,16,19-23,26,28,48H2,1-9H3,(H,49,57)(H,50,58)/t34-,35+,40-/m0/s1
• InChIKey: OFRLWNVGGBEAHN-TWBLSBBDSA-N
• XLogP: 6.59
• TPSA: 182.29 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 19
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	840.02
LogP ≤ 5	6.59
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4R)-8-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxooctanoate?

The IUPAC name of tert-butyl (4R)-8-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxooctanoate (CID 159980377) is tert-butyl (4R)-8-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxooctanoate.

What is the SMILES notation for tert-butyl (4R)-8-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxooctanoate?

The canonical SMILES for tert-butyl (4R)-8-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxooctanoate is CC(C)(C)OC(=O)CC[C@@H](NC(=O)OC(C)(C)C)C(=O)CCCNC(=O)[C@@H](N)CCN(C(=O)CO)[C@@H](c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1)C(C)(C)C.

What is the InChIKey of tert-butyl (4R)-8-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxooctanoate?

The InChIKey is OFRLWNVGGBEAHN-TWBLSBBDSA-N. The full InChI is InChI=1S/C45H63F2N5O8/c1-43(2,3)40(36-24-30(32-25-31(46)17-18-33(32)47)27-51(36)26-29-14-11-10-12-15-29)52(38(55)28-53)23-21-34(48)41(57)49-22-13-16-37(54)35(50-42(58)60-45(7,8)9)19-20-39(56)59-44(4,5)6/h10-12,14-15,17-18,24-25,27,34-35,40,53H,13,16,19-23,26,28,48H2,1-9H3,(H,49,57)(H,50,58)/t34-,35+,40-/m0/s1.

What are the key properties of tert-butyl (4R)-8-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxooctanoate?

tert-butyl (4R)-8-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxooctanoate has a molecular weight of 840.02 g/mol, XLogP of 6.59, 19 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (4R)-8-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxooctanoate is sourced from PubChem (CID 159980377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).