(2S)-N-[(2S)-1-[3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]propylamino]-1-oxopropan-2-yl]-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-3-methylbutanamide;ethane-1,2-diol

C41H54F2N6O7 — CID 175290306

About (2S)-N-[(2S)-1-[3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]propylamino]-1-oxopropan-2-yl]-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-3-methylbutanamide;ethane-1,2-diol

(2S)-N-[(2S)-1-[3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]propylamino]-1-oxopropan-2-yl]-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-3-methylbutanamide;ethane-1,2-diol (PubChem CID 175290306) has the molecular formula C41H54F2N6O7 and a molecular weight of 780.91 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-[3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]propylamino]-1-oxopropan-2-yl]-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-3-methylbutanamide;ethane-1,2-diol.

Molecular Properties

• Compound Name: (2S)-N-[(2S)-1-[3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]propylamino]-1-oxopropan-2-yl]-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-3-methylbutanamide;ethane-1,2-diol
• PubChem CID: 175290306
• Molecular Formula: C41H54F2N6O7
• Molecular Weight: 780.91 g/mol
• Exact Mass: 780.40
• IUPAC Name: (2S)-N-[(2S)-1-[3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]propylamino]-1-oxopropan-2-yl]-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-3-methylbutanamide;ethane-1,2-diol
• SMILES: CC(C)[C@H](NC(=O)CN1C(=O)C=CC1=O)C(=O)N[C@@H](C)C(=O)NCCCN[C@@H](c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1)C(C)(C)C.OCCO
• InChI: InChI=1S/C39H48F2N6O5.C2H6O2/c1-24(2)35(45-32(48)23-47-33(49)15-16-34(47)50)38(52)44-25(3)37(51)43-18-10-17-42-36(39(4,5)6)31-19-27(29-20-28(40)13-14-30(29)41)22-46(31)21-26-11-8-7-9-12-26;3-1-2-4/h7-9,11-16,19-20,22,24-25,35-36,42H,10,17-18,21,23H2,1-6H3,(H,43,51)(H,44,52)(H,45,48);3-4H,1-2H2/t25-,35-,36-;/m0./s1
• InChIKey: ZSFHPCFAUCQVAD-GOYOQPNUSA-N
• XLogP: 3.21
• TPSA: 182.10 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	780.91
LogP ≤ 5	3.21
H-Bond Donors ≤ 5	6
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 (2S)-N-[(2S)-1-[3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]propylamino]-1-oxopropan-2-yl]-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-3-methylbutanamide;ethane-1,2-diol?

The IUPAC name of (2S)-N-[(2S)-1-[3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]propylamino]-1-oxopropan-2-yl]-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-3-methylbutanamide;ethane-1,2-diol (CID 175290306) is (2S)-N-[(2S)-1-[3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]propylamino]-1-oxopropan-2-yl]-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-3-methylbutanamide;ethane-1,2-diol.

What is the SMILES notation for (2S)-N-[(2S)-1-[3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]propylamino]-1-oxopropan-2-yl]-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-3-methylbutanamide;ethane-1,2-diol?

The canonical SMILES for (2S)-N-[(2S)-1-[3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]propylamino]-1-oxopropan-2-yl]-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-3-methylbutanamide;ethane-1,2-diol is CC(C)[C@H](NC(=O)CN1C(=O)C=CC1=O)C(=O)N[C@@H](C)C(=O)NCCCN[C@@H](c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1)C(C)(C)C.OCCO.

What is the InChIKey of (2S)-N-[(2S)-1-[3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]propylamino]-1-oxopropan-2-yl]-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-3-methylbutanamide;ethane-1,2-diol?

The InChIKey is ZSFHPCFAUCQVAD-GOYOQPNUSA-N. The full InChI is InChI=1S/C39H48F2N6O5.C2H6O2/c1-24(2)35(45-32(48)23-47-33(49)15-16-34(47)50)38(52)44-25(3)37(51)43-18-10-17-42-36(39(4,5)6)31-19-27(29-20-28(40)13-14-30(29)41)22-46(31)21-26-11-8-7-9-12-26;3-1-2-4/h7-9,11-16,19-20,22,24-25,35-36,42H,10,17-18,21,23H2,1-6H3,(H,43,51)(H,44,52)(H,45,48);3-4H,1-2H2/t25-,35-,36-;/m0./s1.

What are the key properties of (2S)-N-[(2S)-1-[3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]propylamino]-1-oxopropan-2-yl]-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-3-methylbutanamide;ethane-1,2-diol?

(2S)-N-[(2S)-1-[3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]propylamino]-1-oxopropan-2-yl]-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-3-methylbutanamide;ethane-1,2-diol has a molecular weight of 780.91 g/mol, XLogP of 3.21, 17 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2S)-1-[3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]propylamino]-1-oxopropan-2-yl]-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-3-methylbutanamide;ethane-1,2-diol is sourced from PubChem (CID 175290306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).