(2S)-6-[[(2S)-4-[acetyl-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]amino]-2-aminobutanoyl]amino]-2-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]hexanoic acid

C51H69F2N9O9 — CID 175107974

About (2S)-6-[[(2S)-4-[acetyl-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]amino]-2-aminobutanoyl]amino]-2-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]hexanoic acid

(2S)-6-[[(2S)-4-[acetyl-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]amino]-2-aminobutanoyl]amino]-2-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]hexanoic acid (PubChem CID 175107974) has the molecular formula C51H69F2N9O9 and a molecular weight of 990.16 g/mol. Its IUPAC name is (2S)-6-[[(2S)-4-[acetyl-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]amino]-2-aminobutanoyl]amino]-2-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]hexanoic acid.

Molecular Properties

• Compound Name: (2S)-6-[[(2S)-4-[acetyl-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]amino]-2-aminobutanoyl]amino]-2-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]hexanoic acid
• PubChem CID: 175107974
• Molecular Formula: C51H69F2N9O9
• Molecular Weight: 990.16 g/mol
• Exact Mass: 989.52
• IUPAC Name: (2S)-6-[[(2S)-4-[acetyl-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]amino]-2-aminobutanoyl]amino]-2-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]hexanoic acid
• SMILES: CC(=O)N(CC[C@H](N)C(=O)NCCCC[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)CCCCCN1C(=O)C=CC1=O)C(C)C)C(=O)O)[C@@H](c1nc(-c2cc(F)ccc2F)cn1Cc1ccccc1)C(C)(C)C
• InChI: InChI=1S/C51H69F2N9O9/c1-31(2)44(59-41(64)19-12-9-15-26-62-42(65)22-23-43(62)66)49(69)56-32(3)47(67)58-39(50(70)71)18-13-14-25-55-48(68)38(54)24-27-61(33(4)63)45(51(5,6)7)46-57-40(36-28-35(52)20-21-37(36)53)30-60(46)29-34-16-10-8-11-17-34/h8,10-11,16-17,20-23,28,30-32,38-39,44-45H,9,12-15,18-19,24-27,29,54H2,1-7H3,(H,55,68)(H,56,69)(H,58,67)(H,59,64)(H,70,71)/t32-,38-,39-,44-,45-/m0/s1
• InChIKey: JXEXIZKEAMVGLH-BSXPQIKJSA-N
• XLogP: 4.52
• TPSA: 255.23 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 27
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	990.16
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	6
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)-6-[[(2S)-4-[acetyl-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]amino]-2-aminobutanoyl]amino]-2-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]hexanoic acid?

The IUPAC name of (2S)-6-[[(2S)-4-[acetyl-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]amino]-2-aminobutanoyl]amino]-2-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]hexanoic acid (CID 175107974) is (2S)-6-[[(2S)-4-[acetyl-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]amino]-2-aminobutanoyl]amino]-2-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]hexanoic acid.

What is the SMILES notation for (2S)-6-[[(2S)-4-[acetyl-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]amino]-2-aminobutanoyl]amino]-2-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]hexanoic acid?

The canonical SMILES for (2S)-6-[[(2S)-4-[acetyl-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]amino]-2-aminobutanoyl]amino]-2-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]hexanoic acid is CC(=O)N(CC[C@H](N)C(=O)NCCCC[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)CCCCCN1C(=O)C=CC1=O)C(C)C)C(=O)O)[C@@H](c1nc(-c2cc(F)ccc2F)cn1Cc1ccccc1)C(C)(C)C.

What is the InChIKey of (2S)-6-[[(2S)-4-[acetyl-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]amino]-2-aminobutanoyl]amino]-2-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]hexanoic acid?

The InChIKey is JXEXIZKEAMVGLH-BSXPQIKJSA-N. The full InChI is InChI=1S/C51H69F2N9O9/c1-31(2)44(59-41(64)19-12-9-15-26-62-42(65)22-23-43(62)66)49(69)56-32(3)47(67)58-39(50(70)71)18-13-14-25-55-48(68)38(54)24-27-61(33(4)63)45(51(5,6)7)46-57-40(36-28-35(52)20-21-37(36)53)30-60(46)29-34-16-10-8-11-17-34/h8,10-11,16-17,20-23,28,30-32,38-39,44-45H,9,12-15,18-19,24-27,29,54H2,1-7H3,(H,55,68)(H,56,69)(H,58,67)(H,59,64)(H,70,71)/t32-,38-,39-,44-,45-/m0/s1.

What are the key properties of (2S)-6-[[(2S)-4-[acetyl-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]amino]-2-aminobutanoyl]amino]-2-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]hexanoic acid?

(2S)-6-[[(2S)-4-[acetyl-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]amino]-2-aminobutanoyl]amino]-2-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]hexanoic acid has a molecular weight of 990.16 g/mol, XLogP of 4.52, 27 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-6-[[(2S)-4-[acetyl-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]amino]-2-aminobutanoyl]amino]-2-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]hexanoic acid is sourced from PubChem (CID 175107974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).