tert-butyl (4R)-5-[2-[[(2S)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-2-[[(3S)-3,5-diamino-5-oxopent-1-en-2-yl]amino]butanoyl]amino]ethylamino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate

C49H70F2N8O9 — CID 130469211

About tert-butyl (4R)-5-[2-[[(2S)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-2-[[(3S)-3,5-diamino-5-oxopent-1-en-2-yl]amino]butanoyl]amino]ethylamino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate

tert-butyl (4R)-5-[2-[[(2S)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-2-[[(3S)-3,5-diamino-5-oxopent-1-en-2-yl]amino]butanoyl]amino]ethylamino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate (PubChem CID 130469211) has the molecular formula C49H70F2N8O9 and a molecular weight of 953.14 g/mol. Its IUPAC name is tert-butyl (4R)-5-[2-[[(2S)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-2-[[(3S)-3,5-diamino-5-oxopent-1-en-2-yl]amino]butanoyl]amino]ethylamino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate.

Molecular Properties

• Compound Name: tert-butyl (4R)-5-[2-[[(2S)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-2-[[(3S)-3,5-diamino-5-oxopent-1-en-2-yl]amino]butanoyl]amino]ethylamino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
• PubChem CID: 130469211
• Molecular Formula: C49H70F2N8O9
• Molecular Weight: 953.14 g/mol
• Exact Mass: 952.52
• IUPAC Name: tert-butyl (4R)-5-[2-[[(2S)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-2-[[(3S)-3,5-diamino-5-oxopent-1-en-2-yl]amino]butanoyl]amino]ethylamino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
• SMILES: C=C(N[C@@H](CCN(C(=O)CO)[C@@H](c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1)C(C)(C)C)C(=O)NCCNC(=O)[C@@H](CCC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)[C@@H](N)CC(N)=O
• InChI: InChI=1S/C49H70F2N8O9/c1-30(36(52)26-40(53)61)56-38(45(65)55-22-21-54-44(64)37(57-46(66)68-49(8,9)10)18-19-42(63)67-48(5,6)7)20-23-59(41(62)29-60)43(47(2,3)4)39-24-32(34-25-33(50)16-17-35(34)51)28-58(39)27-31-14-12-11-13-15-31/h11-17,24-25,28,36-38,43,56,60H,1,18-23,26-27,29,52H2,2-10H3,(H2,53,61)(H,54,64)(H,55,65)(H,57,66)/t36-,37+,38-,43-/m0/s1
• InChIKey: CIANZVQOKQFAPQ-IAGPBFKESA-N
• XLogP: 4.70
• TPSA: 249.44 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 12
• Rotatable Bonds: 23
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	953.14
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	12

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)-5-[2-[[(2S)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-2-[[(3S)-3,5-diamino-5-oxopent-1-en-2-yl]amino]butanoyl]amino]ethylamino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate?

The IUPAC name of tert-butyl (4R)-5-[2-[[(2S)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-2-[[(3S)-3,5-diamino-5-oxopent-1-en-2-yl]amino]butanoyl]amino]ethylamino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate (CID 130469211) is tert-butyl (4R)-5-[2-[[(2S)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-2-[[(3S)-3,5-diamino-5-oxopent-1-en-2-yl]amino]butanoyl]amino]ethylamino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate.

What is the SMILES notation for tert-butyl (4R)-5-[2-[[(2S)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-2-[[(3S)-3,5-diamino-5-oxopent-1-en-2-yl]amino]butanoyl]amino]ethylamino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate?

The canonical SMILES for tert-butyl (4R)-5-[2-[[(2S)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-2-[[(3S)-3,5-diamino-5-oxopent-1-en-2-yl]amino]butanoyl]amino]ethylamino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate is C=C(N[C@@H](CCN(C(=O)CO)[C@@H](c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1)C(C)(C)C)C(=O)NCCNC(=O)[C@@H](CCC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)[C@@H](N)CC(N)=O.

What is the InChIKey of tert-butyl (4R)-5-[2-[[(2S)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-2-[[(3S)-3,5-diamino-5-oxopent-1-en-2-yl]amino]butanoyl]amino]ethylamino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate?

The InChIKey is CIANZVQOKQFAPQ-IAGPBFKESA-N. The full InChI is InChI=1S/C49H70F2N8O9/c1-30(36(52)26-40(53)61)56-38(45(65)55-22-21-54-44(64)37(57-46(66)68-49(8,9)10)18-19-42(63)67-48(5,6)7)20-23-59(41(62)29-60)43(47(2,3)4)39-24-32(34-25-33(50)16-17-35(34)51)28-58(39)27-31-14-12-11-13-15-31/h11-17,24-25,28,36-38,43,56,60H,1,18-23,26-27,29,52H2,2-10H3,(H2,53,61)(H,54,64)(H,55,65)(H,57,66)/t36-,37+,38-,43-/m0/s1.

What are the key properties of tert-butyl (4R)-5-[2-[[(2S)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-2-[[(3S)-3,5-diamino-5-oxopent-1-en-2-yl]amino]butanoyl]amino]ethylamino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate?

tert-butyl (4R)-5-[2-[[(2S)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-2-[[(3S)-3,5-diamino-5-oxopent-1-en-2-yl]amino]butanoyl]amino]ethylamino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate has a molecular weight of 953.14 g/mol, XLogP of 4.70, 23 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (4R)-5-[2-[[(2S)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-2-[[(3S)-3,5-diamino-5-oxopent-1-en-2-yl]amino]butanoyl]amino]ethylamino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate is sourced from PubChem (CID 130469211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).