(2R,7S)-7-(tert-butylamino)-2-[3-[[(1S)-1-carboxy-7-[2-[2-[2-[2-(3,3-dimethyl-2-oxobutoxy)ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-4-oxoheptyl]amino]-3-oxopropyl]-4-oxooctanedioic acid;(2R)-7-(tert-butylamino)-2-[3-[[(1S)-1-carboxy-7-[2-(3,3-dimethyl-2-oxobutoxy)ethoxy]-4-oxoheptyl]amino]-3-oxopropyl]-4-oxoheptanoic acid;2-[2-[7-(tert-butylamino)-4-oxoheptoxy]ethoxy]-N-[2-[2-(3,3-dimethyl-2-oxobutoxy)ethoxy]ethyl]acetamide;(2S)-2-(6,6-dimethylheptanoylamino)-8-[2-(3,3-dimethyl-2-oxobutoxy)ethoxy]-5-oxooctanoic acid

C117H208N8O39 — CID 162036519

About (2R,7S)-7-(tert-butylamino)-2-[3-[[(1S)-1-carboxy-7-[2-[2-[2-[2-(3,3-dimethyl-2-oxobutoxy)ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-4-oxoheptyl]amino]-3-oxopropyl]-4-oxooctanedioic acid;(2R)-7-(tert-butylamino)-2-[3-[[(1S)-1-carboxy-7-[2-(3,3-dimethyl-2-oxobutoxy)ethoxy]-4-oxoheptyl]amino]-3-oxopropyl]-4-oxoheptanoic acid;2-[2-[7-(tert-butylamino)-4-oxoheptoxy]ethoxy]-N-[2-[2-(3,3-dimethyl-2-oxobutoxy)ethoxy]ethyl]acetamide;(2S)-2-(6,6-dimethylheptanoylamino)-8-[2-(3,3-dimethyl-2-oxobutoxy)ethoxy]-5-oxooctanoic acid

(2R,7S)-7-(tert-butylamino)-2-[3-[[(1S)-1-carboxy-7-[2-[2-[2-[2-(3,3-dimethyl-2-oxobutoxy)ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-4-oxoheptyl]amino]-3-oxopropyl]-4-oxooctanedioic acid;(2R)-7-(tert-butylamino)-2-[3-[[(1S)-1-carboxy-7-[2-(3,3-dimethyl-2-oxobutoxy)ethoxy]-4-oxoheptyl]amino]-3-oxopropyl]-4-oxoheptanoic acid;2-[2-[7-(tert-butylamino)-4-oxoheptoxy]ethoxy]-N-[2-[2-(3,3-dimethyl-2-oxobutoxy)ethoxy]ethyl]acetamide;(2S)-2-(6,6-dimethylheptanoylamino)-8-[2-(3,3-dimethyl-2-oxobutoxy)ethoxy]-5-oxooctanoic acid (PubChem CID 162036519) has the molecular formula C117H208N8O39 and a molecular weight of 2350.97 g/mol. Its IUPAC name is (2R,7S)-7-(tert-butylamino)-2-[3-[[(1S)-1-carboxy-7-[2-[2-[2-[2-(3,3-dimethyl-2-oxobutoxy)ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-4-oxoheptyl]amino]-3-oxopropyl]-4-oxooctanedioic acid;(2R)-7-(tert-butylamino)-2-[3-[[(1S)-1-carboxy-7-[2-(3,3-dimethyl-2-oxobutoxy)ethoxy]-4-oxoheptyl]amino]-3-oxopropyl]-4-oxoheptanoic acid;2-[2-[7-(tert-butylamino)-4-oxoheptoxy]ethoxy]-N-[2-[2-(3,3-dimethyl-2-oxobutoxy)ethoxy]ethyl]acetamide;(2S)-2-(6,6-dimethylheptanoylamino)-8-[2-(3,3-dimethyl-2-oxobutoxy)ethoxy]-5-oxooctanoic acid.

Molecular Properties

• Compound Name: (2R,7S)-7-(tert-butylamino)-2-[3-[[(1S)-1-carboxy-7-[2-[2-[2-[2-(3,3-dimethyl-2-oxobutoxy)ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-4-oxoheptyl]amino]-3-oxopropyl]-4-oxooctanedioic acid;(2R)-7-(tert-butylamino)-2-[3-[[(1S)-1-carboxy-7-[2-(3,3-dimethyl-2-oxobutoxy)ethoxy]-4-oxoheptyl]amino]-3-oxopropyl]-4-oxoheptanoic acid;2-[2-[7-(tert-butylamino)-4-oxoheptoxy]ethoxy]-N-[2-[2-(3,3-dimethyl-2-oxobutoxy)ethoxy]ethyl]acetamide;(2S)-2-(6,6-dimethylheptanoylamino)-8-[2-(3,3-dimethyl-2-oxobutoxy)ethoxy]-5-oxooctanoic acid
• PubChem CID: 162036519
• Molecular Formula: C117H208N8O39
• Molecular Weight: 2350.97 g/mol
• Exact Mass: 2349.45
• IUPAC Name: (2R,7S)-7-(tert-butylamino)-2-[3-[[(1S)-1-carboxy-7-[2-[2-[2-[2-(3,3-dimethyl-2-oxobutoxy)ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-4-oxoheptyl]amino]-3-oxopropyl]-4-oxooctanedioic acid;(2R)-7-(tert-butylamino)-2-[3-[[(1S)-1-carboxy-7-[2-(3,3-dimethyl-2-oxobutoxy)ethoxy]-4-oxoheptyl]amino]-3-oxopropyl]-4-oxoheptanoic acid;2-[2-[7-(tert-butylamino)-4-oxoheptoxy]ethoxy]-N-[2-[2-(3,3-dimethyl-2-oxobutoxy)ethoxy]ethyl]acetamide;(2S)-2-(6,6-dimethylheptanoylamino)-8-[2-(3,3-dimethyl-2-oxobutoxy)ethoxy]-5-oxooctanoic acid
• SMILES: CC(C)(C)CCCCC(=O)N[C@@H](CCC(=O)CCCOCCOCC(=O)C(C)(C)C)C(=O)O.CC(C)(C)NCCCC(=O)CC(CCC(=O)N[C@@H](CCC(=O)CCCOCCOCC(=O)C(C)(C)C)C(=O)O)C(=O)O.CC(C)(C)NCCCC(=O)CCCOCCOCC(=O)NCCOCCOCC(=O)C(C)(C)C.CC(C)(C)N[C@@H](CCC(=O)C[C@@H](CCC(=O)N[C@@H](CCC(=O)CCCOCCOCC(=O)NCCOCCOCC(=O)C(C)(C)C)C(=O)O)C(=O)O)C(=O)O
• InChI: InChI=1S/C37H63N3O15.C30H52N2O10.C25H48N2O7.C25H45NO7/c1-36(2,3)30(43)23-54-20-19-53-17-15-38-32(45)24-55-21-18-52-16-7-8-26(41)10-12-28(34(48)49)39-31(44)14-9-25(33(46)47)22-27(42)11-13-29(35(50)51)40-37(4,5)6;1-29(2,3)25(35)20-42-18-17-41-16-8-10-22(33)12-13-24(28(39)40)32-26(36)14-11-21(27(37)38)19-23(34)9-7-15-31-30(4,5)6;1-24(2,3)22(29)19-33-17-16-32-14-12-26-23(30)20-34-18-15-31-13-8-10-21(28)9-7-11-27-25(4,5)6;1-24(2,3)14-8-7-11-22(29)26-20(23(30)31)13-12-19(27)10-9-15-32-16-17-33-18-21(28)25(4,5)6/h25,28-29,40H,7-24H2,1-6H3,(H,38,45)(H,39,44)(H,46,47)(H,48,49)(H,50,51);21,24,31H,7-20H2,1-6H3,(H,32,36)(H,37,38)(H,39,40);27H,7-20H2,1-6H3,(H,26,30);20H,7-18H2,1-6H3,(H,26,29)(H,30,31)/t25-,28+,29+;21?,24-;;20-/m10.0/s1
• InChIKey: YWSKBHYOKMMTHW-SUUNMHKPSA-N
• XLogP: 10.73
• TPSA: 686.85 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 36
• Rotatable Bonds: 96
• Heavy Atoms: 164
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2350.97
LogP ≤ 5	10.73
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	36

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R,7S)-7-(tert-butylamino)-2-[3-[[(1S)-1-carboxy-7-[2-[2-[2-[2-(3,3-dimethyl-2-oxobutoxy)ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-4-oxoheptyl]amino]-3-oxopropyl]-4-oxooctanedioic acid;(2R)-7-(tert-butylamino)-2-[3-[[(1S)-1-carboxy-7-[2-(3,3-dimethyl-2-oxobutoxy)ethoxy]-4-oxoheptyl]amino]-3-oxopropyl]-4-oxoheptanoic acid;2-[2-[7-(tert-butylamino)-4-oxoheptoxy]ethoxy]-N-[2-[2-(3,3-dimethyl-2-oxobutoxy)ethoxy]ethyl]acetamide;(2S)-2-(6,6-dimethylheptanoylamino)-8-[2-(3,3-dimethyl-2-oxobutoxy)ethoxy]-5-oxooctanoic acid?

The IUPAC name of (2R,7S)-7-(tert-butylamino)-2-[3-[[(1S)-1-carboxy-7-[2-[2-[2-[2-(3,3-dimethyl-2-oxobutoxy)ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-4-oxoheptyl]amino]-3-oxopropyl]-4-oxooctanedioic acid;(2R)-7-(tert-butylamino)-2-[3-[[(1S)-1-carboxy-7-[2-(3,3-dimethyl-2-oxobutoxy)ethoxy]-4-oxoheptyl]amino]-3-oxopropyl]-4-oxoheptanoic acid;2-[2-[7-(tert-butylamino)-4-oxoheptoxy]ethoxy]-N-[2-[2-(3,3-dimethyl-2-oxobutoxy)ethoxy]ethyl]acetamide;(2S)-2-(6,6-dimethylheptanoylamino)-8-[2-(3,3-dimethyl-2-oxobutoxy)ethoxy]-5-oxooctanoic acid (CID 162036519) is (2R,7S)-7-(tert-butylamino)-2-[3-[[(1S)-1-carboxy-7-[2-[2-[2-[2-(3,3-dimethyl-2-oxobutoxy)ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-4-oxoheptyl]amino]-3-oxopropyl]-4-oxooctanedioic acid;(2R)-7-(tert-butylamino)-2-[3-[[(1S)-1-carboxy-7-[2-(3,3-dimethyl-2-oxobutoxy)ethoxy]-4-oxoheptyl]amino]-3-oxopropyl]-4-oxoheptanoic acid;2-[2-[7-(tert-butylamino)-4-oxoheptoxy]ethoxy]-N-[2-[2-(3,3-dimethyl-2-oxobutoxy)ethoxy]ethyl]acetamide;(2S)-2-(6,6-dimethylheptanoylamino)-8-[2-(3,3-dimethyl-2-oxobutoxy)ethoxy]-5-oxooctanoic acid.

What is the SMILES notation for (2R,7S)-7-(tert-butylamino)-2-[3-[[(1S)-1-carboxy-7-[2-[2-[2-[2-(3,3-dimethyl-2-oxobutoxy)ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-4-oxoheptyl]amino]-3-oxopropyl]-4-oxooctanedioic acid;(2R)-7-(tert-butylamino)-2-[3-[[(1S)-1-carboxy-7-[2-(3,3-dimethyl-2-oxobutoxy)ethoxy]-4-oxoheptyl]amino]-3-oxopropyl]-4-oxoheptanoic acid;2-[2-[7-(tert-butylamino)-4-oxoheptoxy]ethoxy]-N-[2-[2-(3,3-dimethyl-2-oxobutoxy)ethoxy]ethyl]acetamide;(2S)-2-(6,6-dimethylheptanoylamino)-8-[2-(3,3-dimethyl-2-oxobutoxy)ethoxy]-5-oxooctanoic acid?

The canonical SMILES for (2R,7S)-7-(tert-butylamino)-2-[3-[[(1S)-1-carboxy-7-[2-[2-[2-[2-(3,3-dimethyl-2-oxobutoxy)ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-4-oxoheptyl]amino]-3-oxopropyl]-4-oxooctanedioic acid;(2R)-7-(tert-butylamino)-2-[3-[[(1S)-1-carboxy-7-[2-(3,3-dimethyl-2-oxobutoxy)ethoxy]-4-oxoheptyl]amino]-3-oxopropyl]-4-oxoheptanoic acid;2-[2-[7-(tert-butylamino)-4-oxoheptoxy]ethoxy]-N-[2-[2-(3,3-dimethyl-2-oxobutoxy)ethoxy]ethyl]acetamide;(2S)-2-(6,6-dimethylheptanoylamino)-8-[2-(3,3-dimethyl-2-oxobutoxy)ethoxy]-5-oxooctanoic acid is CC(C)(C)CCCCC(=O)N[C@@H](CCC(=O)CCCOCCOCC(=O)C(C)(C)C)C(=O)O.CC(C)(C)NCCCC(=O)CC(CCC(=O)N[C@@H](CCC(=O)CCCOCCOCC(=O)C(C)(C)C)C(=O)O)C(=O)O.CC(C)(C)NCCCC(=O)CCCOCCOCC(=O)NCCOCCOCC(=O)C(C)(C)C.CC(C)(C)N[C@@H](CCC(=O)C[C@@H](CCC(=O)N[C@@H](CCC(=O)CCCOCCOCC(=O)NCCOCCOCC(=O)C(C)(C)C)C(=O)O)C(=O)O)C(=O)O.

What is the InChIKey of (2R,7S)-7-(tert-butylamino)-2-[3-[[(1S)-1-carboxy-7-[2-[2-[2-[2-(3,3-dimethyl-2-oxobutoxy)ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-4-oxoheptyl]amino]-3-oxopropyl]-4-oxooctanedioic acid;(2R)-7-(tert-butylamino)-2-[3-[[(1S)-1-carboxy-7-[2-(3,3-dimethyl-2-oxobutoxy)ethoxy]-4-oxoheptyl]amino]-3-oxopropyl]-4-oxoheptanoic acid;2-[2-[7-(tert-butylamino)-4-oxoheptoxy]ethoxy]-N-[2-[2-(3,3-dimethyl-2-oxobutoxy)ethoxy]ethyl]acetamide;(2S)-2-(6,6-dimethylheptanoylamino)-8-[2-(3,3-dimethyl-2-oxobutoxy)ethoxy]-5-oxooctanoic acid?

The InChIKey is YWSKBHYOKMMTHW-SUUNMHKPSA-N. The full InChI is InChI=1S/C37H63N3O15.C30H52N2O10.C25H48N2O7.C25H45NO7/c1-36(2,3)30(43)23-54-20-19-53-17-15-38-32(45)24-55-21-18-52-16-7-8-26(41)10-12-28(34(48)49)39-31(44)14-9-25(33(46)47)22-27(42)11-13-29(35(50)51)40-37(4,5)6;1-29(2,3)25(35)20-42-18-17-41-16-8-10-22(33)12-13-24(28(39)40)32-26(36)14-11-21(27(37)38)19-23(34)9-7-15-31-30(4,5)6;1-24(2,3)22(29)19-33-17-16-32-14-12-26-23(30)20-34-18-15-31-13-8-10-21(28)9-7-11-27-25(4,5)6;1-24(2,3)14-8-7-11-22(29)26-20(23(30)31)13-12-19(27)10-9-15-32-16-17-33-18-21(28)25(4,5)6/h25,28-29,40H,7-24H2,1-6H3,(H,38,45)(H,39,44)(H,46,47)(H,48,49)(H,50,51);21,24,31H,7-20H2,1-6H3,(H,32,36)(H,37,38)(H,39,40);27H,7-20H2,1-6H3,(H,26,30);20H,7-18H2,1-6H3,(H,26,29)(H,30,31)/t25-,28+,29+;21?,24-;;20-/m10.0/s1.

What are the key properties of (2R,7S)-7-(tert-butylamino)-2-[3-[[(1S)-1-carboxy-7-[2-[2-[2-[2-(3,3-dimethyl-2-oxobutoxy)ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-4-oxoheptyl]amino]-3-oxopropyl]-4-oxooctanedioic acid;(2R)-7-(tert-butylamino)-2-[3-[[(1S)-1-carboxy-7-[2-(3,3-dimethyl-2-oxobutoxy)ethoxy]-4-oxoheptyl]amino]-3-oxopropyl]-4-oxoheptanoic acid;2-[2-[7-(tert-butylamino)-4-oxoheptoxy]ethoxy]-N-[2-[2-(3,3-dimethyl-2-oxobutoxy)ethoxy]ethyl]acetamide;(2S)-2-(6,6-dimethylheptanoylamino)-8-[2-(3,3-dimethyl-2-oxobutoxy)ethoxy]-5-oxooctanoic acid?

(2R,7S)-7-(tert-butylamino)-2-[3-[[(1S)-1-carboxy-7-[2-[2-[2-[2-(3,3-dimethyl-2-oxobutoxy)ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-4-oxoheptyl]amino]-3-oxopropyl]-4-oxooctanedioic acid;(2R)-7-(tert-butylamino)-2-[3-[[(1S)-1-carboxy-7-[2-(3,3-dimethyl-2-oxobutoxy)ethoxy]-4-oxoheptyl]amino]-3-oxopropyl]-4-oxoheptanoic acid;2-[2-[7-(tert-butylamino)-4-oxoheptoxy]ethoxy]-N-[2-[2-(3,3-dimethyl-2-oxobutoxy)ethoxy]ethyl]acetamide;(2S)-2-(6,6-dimethylheptanoylamino)-8-[2-(3,3-dimethyl-2-oxobutoxy)ethoxy]-5-oxooctanoic acid has a molecular weight of 2350.97 g/mol, XLogP of 10.73, 96 rotatable bonds, 14 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,7S)-7-(tert-butylamino)-2-[3-[[(1S)-1-carboxy-7-[2-[2-[2-[2-(3,3-dimethyl-2-oxobutoxy)ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-4-oxoheptyl]amino]-3-oxopropyl]-4-oxooctanedioic acid;(2R)-7-(tert-butylamino)-2-[3-[[(1S)-1-carboxy-7-[2-(3,3-dimethyl-2-oxobutoxy)ethoxy]-4-oxoheptyl]amino]-3-oxopropyl]-4-oxoheptanoic acid;2-[2-[7-(tert-butylamino)-4-oxoheptoxy]ethoxy]-N-[2-[2-(3,3-dimethyl-2-oxobutoxy)ethoxy]ethyl]acetamide;(2S)-2-(6,6-dimethylheptanoylamino)-8-[2-(3,3-dimethyl-2-oxobutoxy)ethoxy]-5-oxooctanoic acid is sourced from PubChem (CID 162036519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).