(2S)-5-acetamido-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-N-[(2S)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-1-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethylamino]-1-oxobutan-2-yl]pentanamide

C50H65F2N9O10 — CID 135140960

About (2S)-5-acetamido-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-N-[(2S)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-1-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethylamino]-1-oxobutan-2-yl]pentanamide

(2S)-5-acetamido-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-N-[(2S)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-1-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethylamino]-1-oxobutan-2-yl]pentanamide (PubChem CID 135140960) has the molecular formula C50H65F2N9O10 and a molecular weight of 990.12 g/mol. Its IUPAC name is (2S)-5-acetamido-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-N-[(2S)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-1-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethylamino]-1-oxobutan-2-yl]pentanamide.

Molecular Properties

• Compound Name: (2S)-5-acetamido-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-N-[(2S)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-1-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethylamino]-1-oxobutan-2-yl]pentanamide
• PubChem CID: 135140960
• Molecular Formula: C50H65F2N9O10
• Molecular Weight: 990.12 g/mol
• Exact Mass: 989.48
• IUPAC Name: (2S)-5-acetamido-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-N-[(2S)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-1-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethylamino]-1-oxobutan-2-yl]pentanamide
• SMILES: CC(=O)NCCC[C@H](NC(=O)[C@@H](NC(C)=O)C(C)C)C(=O)N[C@@H](CCN(C(=O)CO)[C@@H](c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1)C(C)(C)C)C(=O)NCCNC(=O)CN1C(=O)C=CC1=O
• InChI: InChI=1S/C50H65F2N9O10/c1-30(2)45(56-32(4)64)49(71)58-38(14-11-20-53-31(3)63)48(70)57-39(47(69)55-22-21-54-41(65)28-61-42(66)17-18-43(61)67)19-23-60(44(68)29-62)46(50(5,6)7)40-24-34(36-25-35(51)15-16-37(36)52)27-59(40)26-33-12-9-8-10-13-33/h8-10,12-13,15-18,24-25,27,30,38-39,45-46,62H,11,14,19-23,26,28-29H2,1-7H3,(H,53,63)(H,54,65)(H,55,69)(H,56,64)(H,57,70)(H,58,71)/t38-,39-,45-,46-/m0/s1
• InChIKey: NZADKVPKEYATAE-WQLCGUSZSA-N
• XLogP: 1.98
• TPSA: 257.45 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 25
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	990.12
LogP ≤ 5	1.98
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	11

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 (2S)-5-acetamido-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-N-[(2S)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-1-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethylamino]-1-oxobutan-2-yl]pentanamide?

The IUPAC name of (2S)-5-acetamido-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-N-[(2S)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-1-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethylamino]-1-oxobutan-2-yl]pentanamide (CID 135140960) is (2S)-5-acetamido-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-N-[(2S)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-1-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethylamino]-1-oxobutan-2-yl]pentanamide.

What is the SMILES notation for (2S)-5-acetamido-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-N-[(2S)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-1-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethylamino]-1-oxobutan-2-yl]pentanamide?

The canonical SMILES for (2S)-5-acetamido-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-N-[(2S)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-1-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethylamino]-1-oxobutan-2-yl]pentanamide is CC(=O)NCCC[C@H](NC(=O)[C@@H](NC(C)=O)C(C)C)C(=O)N[C@@H](CCN(C(=O)CO)[C@@H](c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1)C(C)(C)C)C(=O)NCCNC(=O)CN1C(=O)C=CC1=O.

What is the InChIKey of (2S)-5-acetamido-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-N-[(2S)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-1-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethylamino]-1-oxobutan-2-yl]pentanamide?

The InChIKey is NZADKVPKEYATAE-WQLCGUSZSA-N. The full InChI is InChI=1S/C50H65F2N9O10/c1-30(2)45(56-32(4)64)49(71)58-38(14-11-20-53-31(3)63)48(70)57-39(47(69)55-22-21-54-41(65)28-61-42(66)17-18-43(61)67)19-23-60(44(68)29-62)46(50(5,6)7)40-24-34(36-25-35(51)15-16-37(36)52)27-59(40)26-33-12-9-8-10-13-33/h8-10,12-13,15-18,24-25,27,30,38-39,45-46,62H,11,14,19-23,26,28-29H2,1-7H3,(H,53,63)(H,54,65)(H,55,69)(H,56,64)(H,57,70)(H,58,71)/t38-,39-,45-,46-/m0/s1.

What are the key properties of (2S)-5-acetamido-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-N-[(2S)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-1-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethylamino]-1-oxobutan-2-yl]pentanamide?

(2S)-5-acetamido-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-N-[(2S)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-1-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethylamino]-1-oxobutan-2-yl]pentanamide has a molecular weight of 990.12 g/mol, XLogP of 1.98, 25 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-5-acetamido-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-N-[(2S)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-1-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethylamino]-1-oxobutan-2-yl]pentanamide is sourced from PubChem (CID 135140960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).