16-[[(1S,10S)-10-amino-11-[[(5S)-5-amino-6-[[(5S)-5-amino-6-oxoheptyl]amino]-6-oxohexyl]amino]-1-carboxy-4,11-dioxoundecyl]amino]-16-oxohexadecanoic acid;16-[[(1S,10S)-10-amino-11-[[(5S)-5-amino-6-[[(5S)-5-methyl-6-oxoheptyl]amino]-6-oxohexyl]amino]-1-carboxy-4,11-dioxoundecyl]amino]-16-oxohexadecanoic acid;3,3-dimethylbutan-2-one

C89H165N11O19 — CID 159730298

About 16-[[(1S,10S)-10-amino-11-[[(5S)-5-amino-6-[[(5S)-5-amino-6-oxoheptyl]amino]-6-oxohexyl]amino]-1-carboxy-4,11-dioxoundecyl]amino]-16-oxohexadecanoic acid;16-[[(1S,10S)-10-amino-11-[[(5S)-5-amino-6-[[(5S)-5-methyl-6-oxoheptyl]amino]-6-oxohexyl]amino]-1-carboxy-4,11-dioxoundecyl]amino]-16-oxohexadecanoic acid;3,3-dimethylbutan-2-one

16-[[(1S,10S)-10-amino-11-[[(5S)-5-amino-6-[[(5S)-5-amino-6-oxoheptyl]amino]-6-oxohexyl]amino]-1-carboxy-4,11-dioxoundecyl]amino]-16-oxohexadecanoic acid;16-[[(1S,10S)-10-amino-11-[[(5S)-5-amino-6-[[(5S)-5-methyl-6-oxoheptyl]amino]-6-oxohexyl]amino]-1-carboxy-4,11-dioxoundecyl]amino]-16-oxohexadecanoic acid;3,3-dimethylbutan-2-one (PubChem CID 159730298) has the molecular formula C89H165N11O19 and a molecular weight of 1693.36 g/mol. Its IUPAC name is 16-[[(1S,10S)-10-amino-11-[[(5S)-5-amino-6-[[(5S)-5-amino-6-oxoheptyl]amino]-6-oxohexyl]amino]-1-carboxy-4,11-dioxoundecyl]amino]-16-oxohexadecanoic acid;16-[[(1S,10S)-10-amino-11-[[(5S)-5-amino-6-[[(5S)-5-methyl-6-oxoheptyl]amino]-6-oxohexyl]amino]-1-carboxy-4,11-dioxoundecyl]amino]-16-oxohexadecanoic acid;3,3-dimethylbutan-2-one.

Molecular Properties

• Compound Name: 16-[[(1S,10S)-10-amino-11-[[(5S)-5-amino-6-[[(5S)-5-amino-6-oxoheptyl]amino]-6-oxohexyl]amino]-1-carboxy-4,11-dioxoundecyl]amino]-16-oxohexadecanoic acid;16-[[(1S,10S)-10-amino-11-[[(5S)-5-amino-6-[[(5S)-5-methyl-6-oxoheptyl]amino]-6-oxohexyl]amino]-1-carboxy-4,11-dioxoundecyl]amino]-16-oxohexadecanoic acid;3,3-dimethylbutan-2-one
• PubChem CID: 159730298
• Molecular Formula: C89H165N11O19
• Molecular Weight: 1693.36 g/mol
• Exact Mass: 1692.23
• IUPAC Name: 16-[[(1S,10S)-10-amino-11-[[(5S)-5-amino-6-[[(5S)-5-amino-6-oxoheptyl]amino]-6-oxohexyl]amino]-1-carboxy-4,11-dioxoundecyl]amino]-16-oxohexadecanoic acid;16-[[(1S,10S)-10-amino-11-[[(5S)-5-amino-6-[[(5S)-5-methyl-6-oxoheptyl]amino]-6-oxohexyl]amino]-1-carboxy-4,11-dioxoundecyl]amino]-16-oxohexadecanoic acid;3,3-dimethylbutan-2-one
• SMILES: CC(=O)C(C)(C)C.CC(=O)[C@@H](C)CCCCNC(=O)[C@@H](N)CCCCNC(=O)[C@@H](N)CCCCCC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCC(=O)O)C(=O)O.CC(=O)[C@@H](N)CCCCNC(=O)[C@@H](N)CCCCNC(=O)[C@@H](N)CCCCCC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCC(=O)O)C(=O)O
• InChI: InChI=1S/C42H77N5O9.C41H76N6O9.C6H12O/c1-32(33(2)48)22-18-20-30-45-41(54)36(44)25-19-21-31-46-40(53)35(43)24-15-13-14-23-34(49)28-29-37(42(55)56)47-38(50)26-16-11-9-7-5-3-4-6-8-10-12-17-27-39(51)52;1-31(48)33(42)22-17-19-29-45-40(54)35(44)24-18-20-30-46-39(53)34(43)23-14-12-13-21-32(49)27-28-36(41(55)56)47-37(50)25-15-10-8-6-4-2-3-5-7-9-11-16-26-38(51)52;1-5(7)6(2,3)4/h32,35-37H,3-31,43-44H2,1-2H3,(H,45,54)(H,46,53)(H,47,50)(H,51,52)(H,55,56);33-36H,2-30,42-44H2,1H3,(H,45,54)(H,46,53)(H,47,50)(H,51,52)(H,55,56);1-4H3/t32-,35-,36-,37-;33-,34-,35-,36-;/m00./s1
• InChIKey: NBDROYRWJYCVFV-QVVXPELQSA-N
• XLogP: 12.02
• TPSA: 539.25 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 20
• Rotatable Bonds: 78
• Heavy Atoms: 119
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1693.36
LogP ≤ 5	12.02
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 16-[[(1S,10S)-10-amino-11-[[(5S)-5-amino-6-[[(5S)-5-amino-6-oxoheptyl]amino]-6-oxohexyl]amino]-1-carboxy-4,11-dioxoundecyl]amino]-16-oxohexadecanoic acid;16-[[(1S,10S)-10-amino-11-[[(5S)-5-amino-6-[[(5S)-5-methyl-6-oxoheptyl]amino]-6-oxohexyl]amino]-1-carboxy-4,11-dioxoundecyl]amino]-16-oxohexadecanoic acid;3,3-dimethylbutan-2-one?

The IUPAC name of 16-[[(1S,10S)-10-amino-11-[[(5S)-5-amino-6-[[(5S)-5-amino-6-oxoheptyl]amino]-6-oxohexyl]amino]-1-carboxy-4,11-dioxoundecyl]amino]-16-oxohexadecanoic acid;16-[[(1S,10S)-10-amino-11-[[(5S)-5-amino-6-[[(5S)-5-methyl-6-oxoheptyl]amino]-6-oxohexyl]amino]-1-carboxy-4,11-dioxoundecyl]amino]-16-oxohexadecanoic acid;3,3-dimethylbutan-2-one (CID 159730298) is 16-[[(1S,10S)-10-amino-11-[[(5S)-5-amino-6-[[(5S)-5-amino-6-oxoheptyl]amino]-6-oxohexyl]amino]-1-carboxy-4,11-dioxoundecyl]amino]-16-oxohexadecanoic acid;16-[[(1S,10S)-10-amino-11-[[(5S)-5-amino-6-[[(5S)-5-methyl-6-oxoheptyl]amino]-6-oxohexyl]amino]-1-carboxy-4,11-dioxoundecyl]amino]-16-oxohexadecanoic acid;3,3-dimethylbutan-2-one.

What is the SMILES notation for 16-[[(1S,10S)-10-amino-11-[[(5S)-5-amino-6-[[(5S)-5-amino-6-oxoheptyl]amino]-6-oxohexyl]amino]-1-carboxy-4,11-dioxoundecyl]amino]-16-oxohexadecanoic acid;16-[[(1S,10S)-10-amino-11-[[(5S)-5-amino-6-[[(5S)-5-methyl-6-oxoheptyl]amino]-6-oxohexyl]amino]-1-carboxy-4,11-dioxoundecyl]amino]-16-oxohexadecanoic acid;3,3-dimethylbutan-2-one?

The canonical SMILES for 16-[[(1S,10S)-10-amino-11-[[(5S)-5-amino-6-[[(5S)-5-amino-6-oxoheptyl]amino]-6-oxohexyl]amino]-1-carboxy-4,11-dioxoundecyl]amino]-16-oxohexadecanoic acid;16-[[(1S,10S)-10-amino-11-[[(5S)-5-amino-6-[[(5S)-5-methyl-6-oxoheptyl]amino]-6-oxohexyl]amino]-1-carboxy-4,11-dioxoundecyl]amino]-16-oxohexadecanoic acid;3,3-dimethylbutan-2-one is CC(=O)C(C)(C)C.CC(=O)[C@@H](C)CCCCNC(=O)[C@@H](N)CCCCNC(=O)[C@@H](N)CCCCCC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCC(=O)O)C(=O)O.CC(=O)[C@@H](N)CCCCNC(=O)[C@@H](N)CCCCNC(=O)[C@@H](N)CCCCCC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCC(=O)O)C(=O)O.

What is the InChIKey of 16-[[(1S,10S)-10-amino-11-[[(5S)-5-amino-6-[[(5S)-5-amino-6-oxoheptyl]amino]-6-oxohexyl]amino]-1-carboxy-4,11-dioxoundecyl]amino]-16-oxohexadecanoic acid;16-[[(1S,10S)-10-amino-11-[[(5S)-5-amino-6-[[(5S)-5-methyl-6-oxoheptyl]amino]-6-oxohexyl]amino]-1-carboxy-4,11-dioxoundecyl]amino]-16-oxohexadecanoic acid;3,3-dimethylbutan-2-one?

The InChIKey is NBDROYRWJYCVFV-QVVXPELQSA-N. The full InChI is InChI=1S/C42H77N5O9.C41H76N6O9.C6H12O/c1-32(33(2)48)22-18-20-30-45-41(54)36(44)25-19-21-31-46-40(53)35(43)24-15-13-14-23-34(49)28-29-37(42(55)56)47-38(50)26-16-11-9-7-5-3-4-6-8-10-12-17-27-39(51)52;1-31(48)33(42)22-17-19-29-45-40(54)35(44)24-18-20-30-46-39(53)34(43)23-14-12-13-21-32(49)27-28-36(41(55)56)47-37(50)25-15-10-8-6-4-2-3-5-7-9-11-16-26-38(51)52;1-5(7)6(2,3)4/h32,35-37H,3-31,43-44H2,1-2H3,(H,45,54)(H,46,53)(H,47,50)(H,51,52)(H,55,56);33-36H,2-30,42-44H2,1H3,(H,45,54)(H,46,53)(H,47,50)(H,51,52)(H,55,56);1-4H3/t32-,35-,36-,37-;33-,34-,35-,36-;/m00./s1.

What are the key properties of 16-[[(1S,10S)-10-amino-11-[[(5S)-5-amino-6-[[(5S)-5-amino-6-oxoheptyl]amino]-6-oxohexyl]amino]-1-carboxy-4,11-dioxoundecyl]amino]-16-oxohexadecanoic acid;16-[[(1S,10S)-10-amino-11-[[(5S)-5-amino-6-[[(5S)-5-methyl-6-oxoheptyl]amino]-6-oxohexyl]amino]-1-carboxy-4,11-dioxoundecyl]amino]-16-oxohexadecanoic acid;3,3-dimethylbutan-2-one?

16-[[(1S,10S)-10-amino-11-[[(5S)-5-amino-6-[[(5S)-5-amino-6-oxoheptyl]amino]-6-oxohexyl]amino]-1-carboxy-4,11-dioxoundecyl]amino]-16-oxohexadecanoic acid;16-[[(1S,10S)-10-amino-11-[[(5S)-5-amino-6-[[(5S)-5-methyl-6-oxoheptyl]amino]-6-oxohexyl]amino]-1-carboxy-4,11-dioxoundecyl]amino]-16-oxohexadecanoic acid;3,3-dimethylbutan-2-one has a molecular weight of 1693.36 g/mol, XLogP of 12.02, 78 rotatable bonds, 15 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 16-[[(1S,10S)-10-amino-11-[[(5S)-5-amino-6-[[(5S)-5-amino-6-oxoheptyl]amino]-6-oxohexyl]amino]-1-carboxy-4,11-dioxoundecyl]amino]-16-oxohexadecanoic acid;16-[[(1S,10S)-10-amino-11-[[(5S)-5-amino-6-[[(5S)-5-methyl-6-oxoheptyl]amino]-6-oxohexyl]amino]-1-carboxy-4,11-dioxoundecyl]amino]-16-oxohexadecanoic acid;3,3-dimethylbutan-2-one is sourced from PubChem (CID 159730298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).