ethyl 2-[[2-[1-[3-[2-[2-[2-[[6-amino-5-[[2-[[2-[[5,5-dimethyl-2-[(2-naphthalen-1-ylacetyl)amino]hexanoyl]amino]-6-[[2-[2-[2-[3-[3-[2-[(2-ethoxy-2-oxoethyl)amino]-2-oxoethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]propanoylamino]ethoxy]ethoxy]acetyl]amino]hexanoyl]amino]-5,5-dimethylhexanoyl]amino]-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylacetyl]amino]acetate

C78H119N13O23S2 — CID 58583895

About ethyl 2-[[2-[1-[3-[2-[2-[2-[[6-amino-5-[[2-[[2-[[5,5-dimethyl-2-[(2-naphthalen-1-ylacetyl)amino]hexanoyl]amino]-6-[[2-[2-[2-[3-[3-[2-[(2-ethoxy-2-oxoethyl)amino]-2-oxoethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]propanoylamino]ethoxy]ethoxy]acetyl]amino]hexanoyl]amino]-5,5-dimethylhexanoyl]amino]-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylacetyl]amino]acetate

ethyl 2-[[2-[1-[3-[2-[2-[2-[[6-amino-5-[[2-[[2-[[5,5-dimethyl-2-[(2-naphthalen-1-ylacetyl)amino]hexanoyl]amino]-6-[[2-[2-[2-[3-[3-[2-[(2-ethoxy-2-oxoethyl)amino]-2-oxoethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]propanoylamino]ethoxy]ethoxy]acetyl]amino]hexanoyl]amino]-5,5-dimethylhexanoyl]amino]-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylacetyl]amino]acetate (PubChem CID 58583895) has the molecular formula C78H119N13O23S2 and a molecular weight of 1671.01 g/mol. Its IUPAC name is ethyl 2-[[2-[1-[3-[2-[2-[2-[[6-amino-5-[[2-[[2-[[5,5-dimethyl-2-[(2-naphthalen-1-ylacetyl)amino]hexanoyl]amino]-6-[[2-[2-[2-[3-[3-[2-[(2-ethoxy-2-oxoethyl)amino]-2-oxoethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]propanoylamino]ethoxy]ethoxy]acetyl]amino]hexanoyl]amino]-5,5-dimethylhexanoyl]amino]-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylacetyl]amino]acetate.

Molecular Properties

• Compound Name: ethyl 2-[[2-[1-[3-[2-[2-[2-[[6-amino-5-[[2-[[2-[[5,5-dimethyl-2-[(2-naphthalen-1-ylacetyl)amino]hexanoyl]amino]-6-[[2-[2-[2-[3-[3-[2-[(2-ethoxy-2-oxoethyl)amino]-2-oxoethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]propanoylamino]ethoxy]ethoxy]acetyl]amino]hexanoyl]amino]-5,5-dimethylhexanoyl]amino]-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylacetyl]amino]acetate
• PubChem CID: 58583895
• Molecular Formula: C78H119N13O23S2
• Molecular Weight: 1671.01 g/mol
• Exact Mass: 1669.80
• IUPAC Name: ethyl 2-[[2-[1-[3-[2-[2-[2-[[6-amino-5-[[2-[[2-[[5,5-dimethyl-2-[(2-naphthalen-1-ylacetyl)amino]hexanoyl]amino]-6-[[2-[2-[2-[3-[3-[2-[(2-ethoxy-2-oxoethyl)amino]-2-oxoethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]propanoylamino]ethoxy]ethoxy]acetyl]amino]hexanoyl]amino]-5,5-dimethylhexanoyl]amino]-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylacetyl]amino]acetate
• SMILES: CCOC(=O)CNC(=O)CSC1CC(=O)N(CCC(=O)NCCOCCOCC(=O)NCCCCC(NC(=O)C(CCC(C)(C)C)NC(=O)C(CCCCNC(=O)COCCOCCNC(=O)CCN2C(=O)CC(SCC(=O)NCC(=O)OCC)C2=O)NC(=O)C(CCC(C)(C)C)NC(=O)Cc2cccc3ccccc23)C(N)=O)C1=O
• InChI: InChI=1S/C78H119N13O23S2/c1-9-113-69(101)45-84-65(97)49-115-58-43-67(99)90(75(58)107)34-26-60(92)82-32-36-109-38-40-111-47-63(95)80-30-15-13-22-54(71(79)103)87-74(106)57(25-29-78(6,7)8)89-72(104)55(88-73(105)56(24-28-77(3,4)5)86-62(94)42-52-20-17-19-51-18-11-12-21-53(51)52)23-14-16-31-81-64(96)48-112-41-39-110-37-33-83-61(93)27-35-91-68(100)44-59(76(91)108)116-50-66(98)85-46-70(102)114-10-2/h11-12,17-21,54-59H,9-10,13-16,22-50H2,1-8H3,(H2,79,103)(H,80,95)(H,81,96)(H,82,92)(H,83,93)(H,84,97)(H,85,98)(H,86,94)(H,87,106)(H,88,105)(H,89,104)
• InChIKey: PYLSPQKJAKXKPN-UHFFFAOYSA-N
• XLogP: 0.19
• TPSA: 498.37 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 25
• Rotatable Bonds: 58
• Heavy Atoms: 116
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1671.01
LogP ≤ 5	0.19
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	25

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 ethyl 2-[[2-[1-[3-[2-[2-[2-[[6-amino-5-[[2-[[2-[[5,5-dimethyl-2-[(2-naphthalen-1-ylacetyl)amino]hexanoyl]amino]-6-[[2-[2-[2-[3-[3-[2-[(2-ethoxy-2-oxoethyl)amino]-2-oxoethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]propanoylamino]ethoxy]ethoxy]acetyl]amino]hexanoyl]amino]-5,5-dimethylhexanoyl]amino]-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylacetyl]amino]acetate?

The IUPAC name of ethyl 2-[[2-[1-[3-[2-[2-[2-[[6-amino-5-[[2-[[2-[[5,5-dimethyl-2-[(2-naphthalen-1-ylacetyl)amino]hexanoyl]amino]-6-[[2-[2-[2-[3-[3-[2-[(2-ethoxy-2-oxoethyl)amino]-2-oxoethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]propanoylamino]ethoxy]ethoxy]acetyl]amino]hexanoyl]amino]-5,5-dimethylhexanoyl]amino]-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylacetyl]amino]acetate (CID 58583895) is ethyl 2-[[2-[1-[3-[2-[2-[2-[[6-amino-5-[[2-[[2-[[5,5-dimethyl-2-[(2-naphthalen-1-ylacetyl)amino]hexanoyl]amino]-6-[[2-[2-[2-[3-[3-[2-[(2-ethoxy-2-oxoethyl)amino]-2-oxoethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]propanoylamino]ethoxy]ethoxy]acetyl]amino]hexanoyl]amino]-5,5-dimethylhexanoyl]amino]-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylacetyl]amino]acetate.

What is the SMILES notation for ethyl 2-[[2-[1-[3-[2-[2-[2-[[6-amino-5-[[2-[[2-[[5,5-dimethyl-2-[(2-naphthalen-1-ylacetyl)amino]hexanoyl]amino]-6-[[2-[2-[2-[3-[3-[2-[(2-ethoxy-2-oxoethyl)amino]-2-oxoethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]propanoylamino]ethoxy]ethoxy]acetyl]amino]hexanoyl]amino]-5,5-dimethylhexanoyl]amino]-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylacetyl]amino]acetate?

The canonical SMILES for ethyl 2-[[2-[1-[3-[2-[2-[2-[[6-amino-5-[[2-[[2-[[5,5-dimethyl-2-[(2-naphthalen-1-ylacetyl)amino]hexanoyl]amino]-6-[[2-[2-[2-[3-[3-[2-[(2-ethoxy-2-oxoethyl)amino]-2-oxoethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]propanoylamino]ethoxy]ethoxy]acetyl]amino]hexanoyl]amino]-5,5-dimethylhexanoyl]amino]-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylacetyl]amino]acetate is CCOC(=O)CNC(=O)CSC1CC(=O)N(CCC(=O)NCCOCCOCC(=O)NCCCCC(NC(=O)C(CCC(C)(C)C)NC(=O)C(CCCCNC(=O)COCCOCCNC(=O)CCN2C(=O)CC(SCC(=O)NCC(=O)OCC)C2=O)NC(=O)C(CCC(C)(C)C)NC(=O)Cc2cccc3ccccc23)C(N)=O)C1=O.

What is the InChIKey of ethyl 2-[[2-[1-[3-[2-[2-[2-[[6-amino-5-[[2-[[2-[[5,5-dimethyl-2-[(2-naphthalen-1-ylacetyl)amino]hexanoyl]amino]-6-[[2-[2-[2-[3-[3-[2-[(2-ethoxy-2-oxoethyl)amino]-2-oxoethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]propanoylamino]ethoxy]ethoxy]acetyl]amino]hexanoyl]amino]-5,5-dimethylhexanoyl]amino]-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylacetyl]amino]acetate?

The InChIKey is PYLSPQKJAKXKPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C78H119N13O23S2/c1-9-113-69(101)45-84-65(97)49-115-58-43-67(99)90(75(58)107)34-26-60(92)82-32-36-109-38-40-111-47-63(95)80-30-15-13-22-54(71(79)103)87-74(106)57(25-29-78(6,7)8)89-72(104)55(88-73(105)56(24-28-77(3,4)5)86-62(94)42-52-20-17-19-51-18-11-12-21-53(51)52)23-14-16-31-81-64(96)48-112-41-39-110-37-33-83-61(93)27-35-91-68(100)44-59(76(91)108)116-50-66(98)85-46-70(102)114-10-2/h11-12,17-21,54-59H,9-10,13-16,22-50H2,1-8H3,(H2,79,103)(H,80,95)(H,81,96)(H,82,92)(H,83,93)(H,84,97)(H,85,98)(H,86,94)(H,87,106)(H,88,105)(H,89,104).

What are the key properties of ethyl 2-[[2-[1-[3-[2-[2-[2-[[6-amino-5-[[2-[[2-[[5,5-dimethyl-2-[(2-naphthalen-1-ylacetyl)amino]hexanoyl]amino]-6-[[2-[2-[2-[3-[3-[2-[(2-ethoxy-2-oxoethyl)amino]-2-oxoethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]propanoylamino]ethoxy]ethoxy]acetyl]amino]hexanoyl]amino]-5,5-dimethylhexanoyl]amino]-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylacetyl]amino]acetate?

ethyl 2-[[2-[1-[3-[2-[2-[2-[[6-amino-5-[[2-[[2-[[5,5-dimethyl-2-[(2-naphthalen-1-ylacetyl)amino]hexanoyl]amino]-6-[[2-[2-[2-[3-[3-[2-[(2-ethoxy-2-oxoethyl)amino]-2-oxoethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]propanoylamino]ethoxy]ethoxy]acetyl]amino]hexanoyl]amino]-5,5-dimethylhexanoyl]amino]-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylacetyl]amino]acetate has a molecular weight of 1671.01 g/mol, XLogP of 0.19, 58 rotatable bonds, 11 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[2-[1-[3-[2-[2-[2-[[6-amino-5-[[2-[[2-[[5,5-dimethyl-2-[(2-naphthalen-1-ylacetyl)amino]hexanoyl]amino]-6-[[2-[2-[2-[3-[3-[2-[(2-ethoxy-2-oxoethyl)amino]-2-oxoethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]propanoylamino]ethoxy]ethoxy]acetyl]amino]hexanoyl]amino]-5,5-dimethylhexanoyl]amino]-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylacetyl]amino]acetate is sourced from PubChem (CID 58583895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).