(4R)-5-[2-[[(2S)-2-[[(2S)-2-[acetyl-[(2R)-4-amino-2-[[(2S)-2-aminopropanoyl]amino]-4-oxobutanoyl]amino]-3-carboxypropanoyl]amino]-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]ethylamino]-4-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-5-oxopentanoic acid

C54H67F2N11O16 — CID 130454262

About (4R)-5-[2-[[(2S)-2-[[(2S)-2-[acetyl-[(2R)-4-amino-2-[[(2S)-2-aminopropanoyl]amino]-4-oxobutanoyl]amino]-3-carboxypropanoyl]amino]-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]ethylamino]-4-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-5-oxopentanoic acid

(4R)-5-[2-[[(2S)-2-[[(2S)-2-[acetyl-[(2R)-4-amino-2-[[(2S)-2-aminopropanoyl]amino]-4-oxobutanoyl]amino]-3-carboxypropanoyl]amino]-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]ethylamino]-4-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-5-oxopentanoic acid (PubChem CID 130454262) has the molecular formula C54H67F2N11O16 and a molecular weight of 1164.19 g/mol. Its IUPAC name is (4R)-5-[2-[[(2S)-2-[[(2S)-2-[acetyl-[(2R)-4-amino-2-[[(2S)-2-aminopropanoyl]amino]-4-oxobutanoyl]amino]-3-carboxypropanoyl]amino]-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]ethylamino]-4-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (4R)-5-[2-[[(2S)-2-[[(2S)-2-[acetyl-[(2R)-4-amino-2-[[(2S)-2-aminopropanoyl]amino]-4-oxobutanoyl]amino]-3-carboxypropanoyl]amino]-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]ethylamino]-4-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-5-oxopentanoic acid
• PubChem CID: 130454262
• Molecular Formula: C54H67F2N11O16
• Molecular Weight: 1164.19 g/mol
• Exact Mass: 1163.47
• IUPAC Name: (4R)-5-[2-[[(2S)-2-[[(2S)-2-[acetyl-[(2R)-4-amino-2-[[(2S)-2-aminopropanoyl]amino]-4-oxobutanoyl]amino]-3-carboxypropanoyl]amino]-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]ethylamino]-4-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-5-oxopentanoic acid
• SMILES: CC(=O)N(C(=O)[C@@H](CC(N)=O)NC(=O)[C@H](C)N)[C@@H](CC(=O)O)C(=O)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)O)NC(=O)CN1C(=O)C=CC1=O
• InChI: InChI=1S/C54H67F2N11O16/c1-29(57)49(79)63-38(23-41(58)70)53(83)67(30(2)69)40(24-47(77)78)52(82)62-37(51(81)60-19-18-59-50(80)36(13-16-46(75)76)61-42(71)27-66-43(72)14-15-44(66)73)17-20-65(45(74)28-68)48(54(3,4)5)39-21-32(34-22-33(55)11-12-35(34)56)26-64(39)25-31-9-7-6-8-10-31/h6-12,14-15,21-22,26,29,36-38,40,48,68H,13,16-20,23-25,27-28,57H2,1-5H3,(H2,58,70)(H,59,80)(H,60,81)(H,61,71)(H,62,82)(H,63,79)(H,75,76)(H,77,78)/t29-,36+,37-,38+,40-,48-/m0/s1
• InChIKey: ZQDYGVYJLBOGFF-PBCFSKOLSA-N
• XLogP: -1.30
• TPSA: 409.44 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 16
• Rotatable Bonds: 30
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1164.19
LogP ≤ 5	-1.30
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4R)-5-[2-[[(2S)-2-[[(2S)-2-[acetyl-[(2R)-4-amino-2-[[(2S)-2-aminopropanoyl]amino]-4-oxobutanoyl]amino]-3-carboxypropanoyl]amino]-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]ethylamino]-4-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-5-oxopentanoic acid?

The IUPAC name of (4R)-5-[2-[[(2S)-2-[[(2S)-2-[acetyl-[(2R)-4-amino-2-[[(2S)-2-aminopropanoyl]amino]-4-oxobutanoyl]amino]-3-carboxypropanoyl]amino]-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]ethylamino]-4-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-5-oxopentanoic acid (CID 130454262) is (4R)-5-[2-[[(2S)-2-[[(2S)-2-[acetyl-[(2R)-4-amino-2-[[(2S)-2-aminopropanoyl]amino]-4-oxobutanoyl]amino]-3-carboxypropanoyl]amino]-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]ethylamino]-4-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-5-oxopentanoic acid.

What is the SMILES notation for (4R)-5-[2-[[(2S)-2-[[(2S)-2-[acetyl-[(2R)-4-amino-2-[[(2S)-2-aminopropanoyl]amino]-4-oxobutanoyl]amino]-3-carboxypropanoyl]amino]-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]ethylamino]-4-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-5-oxopentanoic acid?

The canonical SMILES for (4R)-5-[2-[[(2S)-2-[[(2S)-2-[acetyl-[(2R)-4-amino-2-[[(2S)-2-aminopropanoyl]amino]-4-oxobutanoyl]amino]-3-carboxypropanoyl]amino]-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]ethylamino]-4-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-5-oxopentanoic acid is CC(=O)N(C(=O)[C@@H](CC(N)=O)NC(=O)[C@H](C)N)[C@@H](CC(=O)O)C(=O)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)O)NC(=O)CN1C(=O)C=CC1=O.

What is the InChIKey of (4R)-5-[2-[[(2S)-2-[[(2S)-2-[acetyl-[(2R)-4-amino-2-[[(2S)-2-aminopropanoyl]amino]-4-oxobutanoyl]amino]-3-carboxypropanoyl]amino]-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]ethylamino]-4-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-5-oxopentanoic acid?

The InChIKey is ZQDYGVYJLBOGFF-PBCFSKOLSA-N. The full InChI is InChI=1S/C54H67F2N11O16/c1-29(57)49(79)63-38(23-41(58)70)53(83)67(30(2)69)40(24-47(77)78)52(82)62-37(51(81)60-19-18-59-50(80)36(13-16-46(75)76)61-42(71)27-66-43(72)14-15-44(66)73)17-20-65(45(74)28-68)48(54(3,4)5)39-21-32(34-22-33(55)11-12-35(34)56)26-64(39)25-31-9-7-6-8-10-31/h6-12,14-15,21-22,26,29,36-38,40,48,68H,13,16-20,23-25,27-28,57H2,1-5H3,(H2,58,70)(H,59,80)(H,60,81)(H,61,71)(H,62,82)(H,63,79)(H,75,76)(H,77,78)/t29-,36+,37-,38+,40-,48-/m0/s1.

What are the key properties of (4R)-5-[2-[[(2S)-2-[[(2S)-2-[acetyl-[(2R)-4-amino-2-[[(2S)-2-aminopropanoyl]amino]-4-oxobutanoyl]amino]-3-carboxypropanoyl]amino]-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]ethylamino]-4-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-5-oxopentanoic acid?

(4R)-5-[2-[[(2S)-2-[[(2S)-2-[acetyl-[(2R)-4-amino-2-[[(2S)-2-aminopropanoyl]amino]-4-oxobutanoyl]amino]-3-carboxypropanoyl]amino]-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]ethylamino]-4-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-5-oxopentanoic acid has a molecular weight of 1164.19 g/mol, XLogP of -1.30, 30 rotatable bonds, 10 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-5-[2-[[(2S)-2-[[(2S)-2-[acetyl-[(2R)-4-amino-2-[[(2S)-2-aminopropanoyl]amino]-4-oxobutanoyl]amino]-3-carboxypropanoyl]amino]-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]ethylamino]-4-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 130454262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).