2-[[2-[1-[3-[2-[2-[2-[[7-amino-7-methyl-5-[(2-methyl-4-naphthalen-1-yl-3-oxobutan-2-yl)amino]-6-oxooctyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylacetyl]amino]acetic acid

C41H58N6O11S — CID 143162448

About 2-[[2-[1-[3-[2-[2-[2-[[7-amino-7-methyl-5-[(2-methyl-4-naphthalen-1-yl-3-oxobutan-2-yl)amino]-6-oxooctyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylacetyl]amino]acetic acid

2-[[2-[1-[3-[2-[2-[2-[[7-amino-7-methyl-5-[(2-methyl-4-naphthalen-1-yl-3-oxobutan-2-yl)amino]-6-oxooctyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylacetyl]amino]acetic acid (PubChem CID 143162448) has the molecular formula C41H58N6O11S and a molecular weight of 843.01 g/mol. Its IUPAC name is 2-[[2-[1-[3-[2-[2-[2-[[7-amino-7-methyl-5-[(2-methyl-4-naphthalen-1-yl-3-oxobutan-2-yl)amino]-6-oxooctyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylacetyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[2-[1-[3-[2-[2-[2-[[7-amino-7-methyl-5-[(2-methyl-4-naphthalen-1-yl-3-oxobutan-2-yl)amino]-6-oxooctyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylacetyl]amino]acetic acid
• PubChem CID: 143162448
• Molecular Formula: C41H58N6O11S
• Molecular Weight: 843.01 g/mol
• Exact Mass: 842.39
• IUPAC Name: 2-[[2-[1-[3-[2-[2-[2-[[7-amino-7-methyl-5-[(2-methyl-4-naphthalen-1-yl-3-oxobutan-2-yl)amino]-6-oxooctyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylacetyl]amino]acetic acid
• SMILES: CC(C)(N)C(=O)C(CCCCNC(=O)COCCOCCNC(=O)CCN1C(=O)CC(SCC(=O)NCC(=O)O)C1=O)NC(C)(C)C(=O)Cc1cccc2ccccc12
• InChI: InChI=1S/C41H58N6O11S/c1-40(2,42)38(55)30(46-41(3,4)32(48)22-28-12-9-11-27-10-5-6-13-29(27)28)14-7-8-16-43-34(50)25-58-21-20-57-19-17-44-33(49)15-18-47-36(52)23-31(39(47)56)59-26-35(51)45-24-37(53)54/h5-6,9-13,30-31,46H,7-8,14-26,42H2,1-4H3,(H,43,50)(H,44,49)(H,45,51)(H,53,54)
• InChIKey: WFNNCFHJGLAQRY-UHFFFAOYSA-N
• XLogP: 0.88
• TPSA: 252.63 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 28
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	843.01
LogP ≤ 5	0.88
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

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-[[2-[1-[3-[2-[2-[2-[[7-amino-7-methyl-5-[(2-methyl-4-naphthalen-1-yl-3-oxobutan-2-yl)amino]-6-oxooctyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylacetyl]amino]acetic acid?

The IUPAC name of 2-[[2-[1-[3-[2-[2-[2-[[7-amino-7-methyl-5-[(2-methyl-4-naphthalen-1-yl-3-oxobutan-2-yl)amino]-6-oxooctyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylacetyl]amino]acetic acid (CID 143162448) is 2-[[2-[1-[3-[2-[2-[2-[[7-amino-7-methyl-5-[(2-methyl-4-naphthalen-1-yl-3-oxobutan-2-yl)amino]-6-oxooctyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylacetyl]amino]acetic acid.

What is the SMILES notation for 2-[[2-[1-[3-[2-[2-[2-[[7-amino-7-methyl-5-[(2-methyl-4-naphthalen-1-yl-3-oxobutan-2-yl)amino]-6-oxooctyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylacetyl]amino]acetic acid?

The canonical SMILES for 2-[[2-[1-[3-[2-[2-[2-[[7-amino-7-methyl-5-[(2-methyl-4-naphthalen-1-yl-3-oxobutan-2-yl)amino]-6-oxooctyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylacetyl]amino]acetic acid is CC(C)(N)C(=O)C(CCCCNC(=O)COCCOCCNC(=O)CCN1C(=O)CC(SCC(=O)NCC(=O)O)C1=O)NC(C)(C)C(=O)Cc1cccc2ccccc12.

What is the InChIKey of 2-[[2-[1-[3-[2-[2-[2-[[7-amino-7-methyl-5-[(2-methyl-4-naphthalen-1-yl-3-oxobutan-2-yl)amino]-6-oxooctyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylacetyl]amino]acetic acid?

The InChIKey is WFNNCFHJGLAQRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H58N6O11S/c1-40(2,42)38(55)30(46-41(3,4)32(48)22-28-12-9-11-27-10-5-6-13-29(27)28)14-7-8-16-43-34(50)25-58-21-20-57-19-17-44-33(49)15-18-47-36(52)23-31(39(47)56)59-26-35(51)45-24-37(53)54/h5-6,9-13,30-31,46H,7-8,14-26,42H2,1-4H3,(H,43,50)(H,44,49)(H,45,51)(H,53,54).

What are the key properties of 2-[[2-[1-[3-[2-[2-[2-[[7-amino-7-methyl-5-[(2-methyl-4-naphthalen-1-yl-3-oxobutan-2-yl)amino]-6-oxooctyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylacetyl]amino]acetic acid?

2-[[2-[1-[3-[2-[2-[2-[[7-amino-7-methyl-5-[(2-methyl-4-naphthalen-1-yl-3-oxobutan-2-yl)amino]-6-oxooctyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylacetyl]amino]acetic acid has a molecular weight of 843.01 g/mol, XLogP of 0.88, 28 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[1-[3-[2-[2-[2-[[7-amino-7-methyl-5-[(2-methyl-4-naphthalen-1-yl-3-oxobutan-2-yl)amino]-6-oxooctyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylacetyl]amino]acetic acid is sourced from PubChem (CID 143162448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).