4-[10-[[(1S)-1-carboxy-7-[2-[2-[2-[2-[2-[[(5S)-5-methyl-6-oxoheptyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-4-oxoheptyl]amino]-10-oxodecoxy]benzoic acid;4-[10-[[(1S)-1-carboxy-4-[2-[2-[5-[2-[2-[[(5S)-5-methyl-6-oxoheptyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-4-oxobutyl]amino]undecoxy]benzoic acid;3,3-dimethylbutan-2-one;hydride;molecular hydrogen

C93H157N6O28- — CID 158935881

About 4-[10-[[(1S)-1-carboxy-7-[2-[2-[2-[2-[2-[[(5S)-5-methyl-6-oxoheptyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-4-oxoheptyl]amino]-10-oxodecoxy]benzoic acid;4-[10-[[(1S)-1-carboxy-4-[2-[2-[5-[2-[2-[[(5S)-5-methyl-6-oxoheptyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-4-oxobutyl]amino]undecoxy]benzoic acid;3,3-dimethylbutan-2-one;hydride;molecular hydrogen

4-[10-[[(1S)-1-carboxy-7-[2-[2-[2-[2-[2-[[(5S)-5-methyl-6-oxoheptyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-4-oxoheptyl]amino]-10-oxodecoxy]benzoic acid;4-[10-[[(1S)-1-carboxy-4-[2-[2-[5-[2-[2-[[(5S)-5-methyl-6-oxoheptyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-4-oxobutyl]amino]undecoxy]benzoic acid;3,3-dimethylbutan-2-one;hydride;molecular hydrogen (PubChem CID 158935881) has the molecular formula C93H157N6O28- and a molecular weight of 1807.29 g/mol. Its IUPAC name is 4-[10-[[(1S)-1-carboxy-7-[2-[2-[2-[2-[2-[[(5S)-5-methyl-6-oxoheptyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-4-oxoheptyl]amino]-10-oxodecoxy]benzoic acid;4-[10-[[(1S)-1-carboxy-4-[2-[2-[5-[2-[2-[[(5S)-5-methyl-6-oxoheptyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-4-oxobutyl]amino]undecoxy]benzoic acid;3,3-dimethylbutan-2-one;hydride;molecular hydrogen.

Molecular Properties

• Compound Name: 4-[10-[[(1S)-1-carboxy-7-[2-[2-[2-[2-[2-[[(5S)-5-methyl-6-oxoheptyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-4-oxoheptyl]amino]-10-oxodecoxy]benzoic acid;4-[10-[[(1S)-1-carboxy-4-[2-[2-[5-[2-[2-[[(5S)-5-methyl-6-oxoheptyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-4-oxobutyl]amino]undecoxy]benzoic acid;3,3-dimethylbutan-2-one;hydride;molecular hydrogen
• PubChem CID: 158935881
• Molecular Formula: C93H157N6O28-
• Molecular Weight: 1807.29 g/mol
• Exact Mass: 1806.11
• IUPAC Name: 4-[10-[[(1S)-1-carboxy-7-[2-[2-[2-[2-[2-[[(5S)-5-methyl-6-oxoheptyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-4-oxoheptyl]amino]-10-oxodecoxy]benzoic acid;4-[10-[[(1S)-1-carboxy-4-[2-[2-[5-[2-[2-[[(5S)-5-methyl-6-oxoheptyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-4-oxobutyl]amino]undecoxy]benzoic acid;3,3-dimethylbutan-2-one;hydride;molecular hydrogen
• SMILES: CC(=O)C(C)(C)C.CC(=O)[C@@H](C)CCCCNC(=O)COCCOCCCC(=O)COCCOCCNC(=O)CC[C@H](NC(C)CCCCCCCCCOc1ccc(C(=O)O)cc1)C(=O)O.CC(=O)[C@@H](C)CCCCNC(=O)COCCOCCNC(=O)COCCOCCCC(=O)CC[C@H](NC(=O)CCCCCCCCCOc1ccc(C(=O)O)cc1)C(=O)O.[H-].[H][H]
• InChI: InChI=1S/C44H73N3O13.C43H69N3O14.C6H12O.H2.H/c1-34(36(3)48)14-10-11-23-45-42(51)33-59-31-28-56-25-13-16-38(49)32-58-30-29-57-27-24-46-41(50)22-21-40(44(54)55)47-35(2)15-9-7-5-4-6-8-12-26-60-39-19-17-37(18-20-39)43(52)53;1-33(34(2)47)13-9-10-22-44-40(50)31-59-30-28-57-26-23-45-41(51)32-58-29-27-56-24-12-14-36(48)18-21-38(43(54)55)46-39(49)15-8-6-4-3-5-7-11-25-60-37-19-16-35(17-20-37)42(52)53;1-5(7)6(2,3)4;;/h17-20,34-35,40,47H,4-16,21-33H2,1-3H3,(H,45,51)(H,46,50)(H,52,53)(H,54,55);16-17,19-20,33,38H,3-15,18,21-32H2,1-2H3,(H,44,50)(H,45,51)(H,46,49)(H,52,53)(H,54,55);1-4H3;1H;/q;;;;-1/t34-,35?,40-;33-,38-;;;/m00.../s1
• InChIKey: JJQHAHFRKRWVKM-ZIPCSVMPSA-N
• XLogP: 11.40
• TPSA: 484.38 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 25
• Rotatable Bonds: 81
• Heavy Atoms: 127
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1807.29
LogP ≤ 5	11.40
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[10-[[(1S)-1-carboxy-7-[2-[2-[2-[2-[2-[[(5S)-5-methyl-6-oxoheptyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-4-oxoheptyl]amino]-10-oxodecoxy]benzoic acid;4-[10-[[(1S)-1-carboxy-4-[2-[2-[5-[2-[2-[[(5S)-5-methyl-6-oxoheptyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-4-oxobutyl]amino]undecoxy]benzoic acid;3,3-dimethylbutan-2-one;hydride;molecular hydrogen?

The IUPAC name of 4-[10-[[(1S)-1-carboxy-7-[2-[2-[2-[2-[2-[[(5S)-5-methyl-6-oxoheptyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-4-oxoheptyl]amino]-10-oxodecoxy]benzoic acid;4-[10-[[(1S)-1-carboxy-4-[2-[2-[5-[2-[2-[[(5S)-5-methyl-6-oxoheptyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-4-oxobutyl]amino]undecoxy]benzoic acid;3,3-dimethylbutan-2-one;hydride;molecular hydrogen (CID 158935881) is 4-[10-[[(1S)-1-carboxy-7-[2-[2-[2-[2-[2-[[(5S)-5-methyl-6-oxoheptyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-4-oxoheptyl]amino]-10-oxodecoxy]benzoic acid;4-[10-[[(1S)-1-carboxy-4-[2-[2-[5-[2-[2-[[(5S)-5-methyl-6-oxoheptyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-4-oxobutyl]amino]undecoxy]benzoic acid;3,3-dimethylbutan-2-one;hydride;molecular hydrogen.

What is the SMILES notation for 4-[10-[[(1S)-1-carboxy-7-[2-[2-[2-[2-[2-[[(5S)-5-methyl-6-oxoheptyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-4-oxoheptyl]amino]-10-oxodecoxy]benzoic acid;4-[10-[[(1S)-1-carboxy-4-[2-[2-[5-[2-[2-[[(5S)-5-methyl-6-oxoheptyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-4-oxobutyl]amino]undecoxy]benzoic acid;3,3-dimethylbutan-2-one;hydride;molecular hydrogen?

The canonical SMILES for 4-[10-[[(1S)-1-carboxy-7-[2-[2-[2-[2-[2-[[(5S)-5-methyl-6-oxoheptyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-4-oxoheptyl]amino]-10-oxodecoxy]benzoic acid;4-[10-[[(1S)-1-carboxy-4-[2-[2-[5-[2-[2-[[(5S)-5-methyl-6-oxoheptyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-4-oxobutyl]amino]undecoxy]benzoic acid;3,3-dimethylbutan-2-one;hydride;molecular hydrogen is CC(=O)C(C)(C)C.CC(=O)[C@@H](C)CCCCNC(=O)COCCOCCCC(=O)COCCOCCNC(=O)CC[C@H](NC(C)CCCCCCCCCOc1ccc(C(=O)O)cc1)C(=O)O.CC(=O)[C@@H](C)CCCCNC(=O)COCCOCCNC(=O)COCCOCCCC(=O)CC[C@H](NC(=O)CCCCCCCCCOc1ccc(C(=O)O)cc1)C(=O)O.[H-].[H][H].

What is the InChIKey of 4-[10-[[(1S)-1-carboxy-7-[2-[2-[2-[2-[2-[[(5S)-5-methyl-6-oxoheptyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-4-oxoheptyl]amino]-10-oxodecoxy]benzoic acid;4-[10-[[(1S)-1-carboxy-4-[2-[2-[5-[2-[2-[[(5S)-5-methyl-6-oxoheptyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-4-oxobutyl]amino]undecoxy]benzoic acid;3,3-dimethylbutan-2-one;hydride;molecular hydrogen?

The InChIKey is JJQHAHFRKRWVKM-ZIPCSVMPSA-N. The full InChI is InChI=1S/C44H73N3O13.C43H69N3O14.C6H12O.H2.H/c1-34(36(3)48)14-10-11-23-45-42(51)33-59-31-28-56-25-13-16-38(49)32-58-30-29-57-27-24-46-41(50)22-21-40(44(54)55)47-35(2)15-9-7-5-4-6-8-12-26-60-39-19-17-37(18-20-39)43(52)53;1-33(34(2)47)13-9-10-22-44-40(50)31-59-30-28-57-26-23-45-41(51)32-58-29-27-56-24-12-14-36(48)18-21-38(43(54)55)46-39(49)15-8-6-4-3-5-7-11-25-60-37-19-16-35(17-20-37)42(52)53;1-5(7)6(2,3)4;;/h17-20,34-35,40,47H,4-16,21-33H2,1-3H3,(H,45,51)(H,46,50)(H,52,53)(H,54,55);16-17,19-20,33,38H,3-15,18,21-32H2,1-2H3,(H,44,50)(H,45,51)(H,46,49)(H,52,53)(H,54,55);1-4H3;1H;/q;;;;-1/t34-,35?,40-;33-,38-;;;/m00.../s1.

What are the key properties of 4-[10-[[(1S)-1-carboxy-7-[2-[2-[2-[2-[2-[[(5S)-5-methyl-6-oxoheptyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-4-oxoheptyl]amino]-10-oxodecoxy]benzoic acid;4-[10-[[(1S)-1-carboxy-4-[2-[2-[5-[2-[2-[[(5S)-5-methyl-6-oxoheptyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-4-oxobutyl]amino]undecoxy]benzoic acid;3,3-dimethylbutan-2-one;hydride;molecular hydrogen?

4-[10-[[(1S)-1-carboxy-7-[2-[2-[2-[2-[2-[[(5S)-5-methyl-6-oxoheptyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-4-oxoheptyl]amino]-10-oxodecoxy]benzoic acid;4-[10-[[(1S)-1-carboxy-4-[2-[2-[5-[2-[2-[[(5S)-5-methyl-6-oxoheptyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-4-oxobutyl]amino]undecoxy]benzoic acid;3,3-dimethylbutan-2-one;hydride;molecular hydrogen has a molecular weight of 1807.29 g/mol, XLogP of 11.40, 81 rotatable bonds, 10 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[10-[[(1S)-1-carboxy-7-[2-[2-[2-[2-[2-[[(5S)-5-methyl-6-oxoheptyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-4-oxoheptyl]amino]-10-oxodecoxy]benzoic acid;4-[10-[[(1S)-1-carboxy-4-[2-[2-[5-[2-[2-[[(5S)-5-methyl-6-oxoheptyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-4-oxobutyl]amino]undecoxy]benzoic acid;3,3-dimethylbutan-2-one;hydride;molecular hydrogen is sourced from PubChem (CID 158935881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).