2-[3-[2-[3-aminopropyl-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]sulfanylpropanoylamino]-3-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]propanoic acid

C39H46F2N6O7S — CID 145216478

About 2-[3-[2-[3-aminopropyl-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]sulfanylpropanoylamino]-3-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]propanoic acid

2-[3-[2-[3-aminopropyl-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]sulfanylpropanoylamino]-3-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]propanoic acid (PubChem CID 145216478) has the molecular formula C39H46F2N6O7S and a molecular weight of 780.90 g/mol. Its IUPAC name is 2-[3-[2-[3-aminopropyl-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]sulfanylpropanoylamino]-3-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 2-[3-[2-[3-aminopropyl-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]sulfanylpropanoylamino]-3-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]propanoic acid
• PubChem CID: 145216478
• Molecular Formula: C39H46F2N6O7S
• Molecular Weight: 780.90 g/mol
• Exact Mass: 780.31
• IUPAC Name: 2-[3-[2-[3-aminopropyl-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]sulfanylpropanoylamino]-3-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]propanoic acid
• SMILES: CC(C)(C)[C@H](c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1)N(CCCN)C(=O)CSCCC(=O)NC(CNC(=O)CN1C(=O)C=CC1=O)C(=O)O
• InChI: InChI=1S/C39H46F2N6O7S/c1-39(2,3)37(31-18-26(28-19-27(40)10-11-29(28)41)22-45(31)21-25-8-5-4-6-9-25)46(16-7-15-42)36(52)24-55-17-14-32(48)44-30(38(53)54)20-43-33(49)23-47-34(50)12-13-35(47)51/h4-6,8-13,18-19,22,30,37H,7,14-17,20-21,23-24,42H2,1-3H3,(H,43,49)(H,44,48)(H,53,54)/t30?,37-/m0/s1
• InChIKey: QPJOYSKQXOWJAM-AZPJNPSPSA-N
• XLogP: 3.48
• TPSA: 184.14 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 19
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	780.90
LogP ≤ 5	3.48
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

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 2-[3-[2-[3-aminopropyl-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]sulfanylpropanoylamino]-3-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]propanoic acid?

The IUPAC name of 2-[3-[2-[3-aminopropyl-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]sulfanylpropanoylamino]-3-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]propanoic acid (CID 145216478) is 2-[3-[2-[3-aminopropyl-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]sulfanylpropanoylamino]-3-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]propanoic acid.

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

The canonical SMILES for 2-[3-[2-[3-aminopropyl-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]sulfanylpropanoylamino]-3-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]propanoic acid is CC(C)(C)[C@H](c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1)N(CCCN)C(=O)CSCCC(=O)NC(CNC(=O)CN1C(=O)C=CC1=O)C(=O)O.

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

The InChIKey is QPJOYSKQXOWJAM-AZPJNPSPSA-N. The full InChI is InChI=1S/C39H46F2N6O7S/c1-39(2,3)37(31-18-26(28-19-27(40)10-11-29(28)41)22-45(31)21-25-8-5-4-6-9-25)46(16-7-15-42)36(52)24-55-17-14-32(48)44-30(38(53)54)20-43-33(49)23-47-34(50)12-13-35(47)51/h4-6,8-13,18-19,22,30,37H,7,14-17,20-21,23-24,42H2,1-3H3,(H,43,49)(H,44,48)(H,53,54)/t30?,37-/m0/s1.

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

2-[3-[2-[3-aminopropyl-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]sulfanylpropanoylamino]-3-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]propanoic acid has a molecular weight of 780.90 g/mol, XLogP of 3.48, 19 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[2-[3-aminopropyl-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]sulfanylpropanoylamino]-3-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]propanoic acid is sourced from PubChem (CID 145216478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).