(2S)-2-amino-4-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-N-[2-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethylsulfonyl]ethyl]butanamide

C38H46F2N6O8S — CID 145216088

About (2S)-2-amino-4-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-N-[2-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethylsulfonyl]ethyl]butanamide

(2S)-2-amino-4-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-N-[2-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethylsulfonyl]ethyl]butanamide (PubChem CID 145216088) has the molecular formula C38H46F2N6O8S and a molecular weight of 784.88 g/mol. Its IUPAC name is (2S)-2-amino-4-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-N-[2-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethylsulfonyl]ethyl]butanamide.

Molecular Properties

• Compound Name: (2S)-2-amino-4-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-N-[2-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethylsulfonyl]ethyl]butanamide
• PubChem CID: 145216088
• Molecular Formula: C38H46F2N6O8S
• Molecular Weight: 784.88 g/mol
• Exact Mass: 784.31
• IUPAC Name: (2S)-2-amino-4-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-N-[2-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethylsulfonyl]ethyl]butanamide
• SMILES: CC(C)(C)C(c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1)N(CC[C@H](N)C(=O)NCCS(=O)(=O)CCNC(=O)CN1C(=O)C=CC1=O)C(=O)CO
• InChI: InChI=1S/C38H46F2N6O8S/c1-38(2,3)36(31-19-26(28-20-27(39)9-10-29(28)40)22-44(31)21-25-7-5-4-6-8-25)45(35(51)24-47)16-13-30(41)37(52)43-15-18-55(53,54)17-14-42-32(48)23-46-33(49)11-12-34(46)50/h4-12,19-20,22,30,36,47H,13-18,21,23-24,41H2,1-3H3,(H,42,48)(H,43,52)/t30-,36?/m0/s1
• InChIKey: MAYKPCJWNVJVSZ-GYSVSWRBSA-N
• XLogP: 1.68
• TPSA: 201.21 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 18
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	784.88
LogP ≤ 5	1.68
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-N-[2-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethylsulfonyl]ethyl]butanamide?

The IUPAC name of (2S)-2-amino-4-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-N-[2-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethylsulfonyl]ethyl]butanamide (CID 145216088) is (2S)-2-amino-4-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-N-[2-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethylsulfonyl]ethyl]butanamide.

What is the SMILES notation for (2S)-2-amino-4-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-N-[2-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethylsulfonyl]ethyl]butanamide?

The canonical SMILES for (2S)-2-amino-4-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-N-[2-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethylsulfonyl]ethyl]butanamide is CC(C)(C)C(c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1)N(CC[C@H](N)C(=O)NCCS(=O)(=O)CCNC(=O)CN1C(=O)C=CC1=O)C(=O)CO.

What is the InChIKey of (2S)-2-amino-4-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-N-[2-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethylsulfonyl]ethyl]butanamide?

The InChIKey is MAYKPCJWNVJVSZ-GYSVSWRBSA-N. The full InChI is InChI=1S/C38H46F2N6O8S/c1-38(2,3)36(31-19-26(28-20-27(39)9-10-29(28)40)22-44(31)21-25-7-5-4-6-8-25)45(35(51)24-47)16-13-30(41)37(52)43-15-18-55(53,54)17-14-42-32(48)23-46-33(49)11-12-34(46)50/h4-12,19-20,22,30,36,47H,13-18,21,23-24,41H2,1-3H3,(H,42,48)(H,43,52)/t30-,36?/m0/s1.

What are the key properties of (2S)-2-amino-4-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-N-[2-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethylsulfonyl]ethyl]butanamide?

(2S)-2-amino-4-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-N-[2-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethylsulfonyl]ethyl]butanamide has a molecular weight of 784.88 g/mol, XLogP of 1.68, 18 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-4-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-N-[2-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethylsulfonyl]ethyl]butanamide is sourced from PubChem (CID 145216088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).