benzyl N-[(2S)-4-amino-1-[[(2S)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-1-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethylamino]-1-oxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamate

C46H52F2N8O8 — CID 175501289

About benzyl N-[(2S)-4-amino-1-[[(2S)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-1-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethylamino]-1-oxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamate

benzyl N-[(2S)-4-amino-1-[[(2S)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-1-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethylamino]-1-oxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamate (PubChem CID 175501289) has the molecular formula C46H52F2N8O8 and a molecular weight of 882.97 g/mol. Its IUPAC name is benzyl N-[(2S)-4-amino-1-[[(2S)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-1-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethylamino]-1-oxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[(2S)-4-amino-1-[[(2S)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-1-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethylamino]-1-oxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamate
• PubChem CID: 175501289
• Molecular Formula: C46H52F2N8O8
• Molecular Weight: 882.97 g/mol
• Exact Mass: 882.39
• IUPAC Name: benzyl N-[(2S)-4-amino-1-[[(2S)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-1-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethylamino]-1-oxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamate
• SMILES: CC(C)(C)[C@@H](NCC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)OCc1ccccc1)C(=O)NCCNC(=O)CN1C(=O)C=CC1=O)c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1
• InChI: InChI=1S/C46H52F2N8O8/c1-46(2,3)42(37-22-31(33-23-32(47)14-15-34(33)48)26-55(37)25-29-10-6-4-7-11-29)51-19-18-35(43(61)52-21-20-50-39(58)27-56-40(59)16-17-41(56)60)53-44(62)36(24-38(49)57)54-45(63)64-28-30-12-8-5-9-13-30/h4-17,22-23,26,35-36,42,51H,18-21,24-25,27-28H2,1-3H3,(H2,49,57)(H,50,58)(H,52,61)(H,53,62)(H,54,63)/t35-,36-,42-/m0/s1
• InChIKey: ICQBZCJOOAWACP-KVZRGUCQSA-N
• XLogP: 3.36
• TPSA: 223.06 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 21
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	882.97
LogP ≤ 5	3.36
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

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 benzyl N-[(2S)-4-amino-1-[[(2S)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-1-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethylamino]-1-oxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamate?

The IUPAC name of benzyl N-[(2S)-4-amino-1-[[(2S)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-1-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethylamino]-1-oxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamate (CID 175501289) is benzyl N-[(2S)-4-amino-1-[[(2S)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-1-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethylamino]-1-oxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamate.

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

The canonical SMILES for benzyl N-[(2S)-4-amino-1-[[(2S)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-1-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethylamino]-1-oxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamate is CC(C)(C)[C@@H](NCC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)OCc1ccccc1)C(=O)NCCNC(=O)CN1C(=O)C=CC1=O)c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1.

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

The InChIKey is ICQBZCJOOAWACP-KVZRGUCQSA-N. The full InChI is InChI=1S/C46H52F2N8O8/c1-46(2,3)42(37-22-31(33-23-32(47)14-15-34(33)48)26-55(37)25-29-10-6-4-7-11-29)51-19-18-35(43(61)52-21-20-50-39(58)27-56-40(59)16-17-41(56)60)53-44(62)36(24-38(49)57)54-45(63)64-28-30-12-8-5-9-13-30/h4-17,22-23,26,35-36,42,51H,18-21,24-25,27-28H2,1-3H3,(H2,49,57)(H,50,58)(H,52,61)(H,53,62)(H,54,63)/t35-,36-,42-/m0/s1.

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

benzyl N-[(2S)-4-amino-1-[[(2S)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-1-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethylamino]-1-oxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamate has a molecular weight of 882.97 g/mol, XLogP of 3.36, 21 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[(2S)-4-amino-1-[[(2S)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-1-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethylamino]-1-oxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamate is sourced from PubChem (CID 175501289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).