4-[[3-[2-[3-aminopropyl-[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]sulfanyl-1-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethylamino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid

C42H51F2N7O8S — CID 166977592

About 4-[[3-[2-[3-aminopropyl-[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]sulfanyl-1-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethylamino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid

4-[[3-[2-[3-aminopropyl-[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]sulfanyl-1-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethylamino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid (PubChem CID 166977592) has the molecular formula C42H51F2N7O8S and a molecular weight of 851.97 g/mol. Its IUPAC name is 4-[[3-[2-[3-aminopropyl-[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]sulfanyl-1-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethylamino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[[3-[2-[3-aminopropyl-[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]sulfanyl-1-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethylamino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
• PubChem CID: 166977592
• Molecular Formula: C42H51F2N7O8S
• Molecular Weight: 851.97 g/mol
• Exact Mass: 851.35
• IUPAC Name: 4-[[3-[2-[3-aminopropyl-[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]sulfanyl-1-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethylamino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
• SMILES: CC(C)(C)C(c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1)N(CCCN)C(=O)CSCC(NC(=O)CCC(=O)O)C(=O)NCCNC(=O)CN1C(=O)C=CC1=O
• InChI: InChI=1S/C42H51F2N7O8S/c1-42(2,3)40(33-20-28(30-21-29(43)10-11-31(30)44)23-49(33)22-27-8-5-4-6-9-27)50(19-7-16-45)38(56)26-60-25-32(48-34(52)12-15-39(57)58)41(59)47-18-17-46-35(53)24-51-36(54)13-14-37(51)55/h4-6,8-11,13-14,20-21,23,32,40H,7,12,15-19,22,24-26,45H2,1-3H3,(H,46,53)(H,47,59)(H,48,52)(H,57,58)
• InChIKey: WAKIAACMDNRFRK-UHFFFAOYSA-N
• XLogP: 2.99
• TPSA: 213.24 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 22
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	851.97
LogP ≤ 5	2.99
H-Bond Donors ≤ 5	5
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 4-[[3-[2-[3-aminopropyl-[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]sulfanyl-1-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethylamino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid?

The IUPAC name of 4-[[3-[2-[3-aminopropyl-[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]sulfanyl-1-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethylamino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid (CID 166977592) is 4-[[3-[2-[3-aminopropyl-[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]sulfanyl-1-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethylamino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid.

What is the SMILES notation for 4-[[3-[2-[3-aminopropyl-[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]sulfanyl-1-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethylamino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid?

The canonical SMILES for 4-[[3-[2-[3-aminopropyl-[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]sulfanyl-1-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethylamino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid is CC(C)(C)C(c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1)N(CCCN)C(=O)CSCC(NC(=O)CCC(=O)O)C(=O)NCCNC(=O)CN1C(=O)C=CC1=O.

What is the InChIKey of 4-[[3-[2-[3-aminopropyl-[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]sulfanyl-1-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethylamino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid?

The InChIKey is WAKIAACMDNRFRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H51F2N7O8S/c1-42(2,3)40(33-20-28(30-21-29(43)10-11-31(30)44)23-49(33)22-27-8-5-4-6-9-27)50(19-7-16-45)38(56)26-60-25-32(48-34(52)12-15-39(57)58)41(59)47-18-17-46-35(53)24-51-36(54)13-14-37(51)55/h4-6,8-11,13-14,20-21,23,32,40H,7,12,15-19,22,24-26,45H2,1-3H3,(H,46,53)(H,47,59)(H,48,52)(H,57,58).

What are the key properties of 4-[[3-[2-[3-aminopropyl-[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]sulfanyl-1-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethylamino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid?

4-[[3-[2-[3-aminopropyl-[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]sulfanyl-1-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethylamino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid has a molecular weight of 851.97 g/mol, XLogP of 2.99, 22 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[3-[2-[3-aminopropyl-[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]sulfanyl-1-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethylamino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 166977592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).