(2R)-2-[3-[[(5S)-5-amino-6-[[(5S)-5-amino-6-oxoheptyl]amino]-6-oxohexyl]amino]-3-oxopropyl]-4-oxononadecanedioic acid;16-[[(1S,10S)-10-amino-1-carboxy-4,11-dioxo-11-(propylamino)undecyl]amino]-16-oxohexadecanoic acid;3,3-dimethylbutan-2-one;(3S)-3-methylhexan-2-one

C79H147N7O17 — CID 158855919

About (2R)-2-[3-[[(5S)-5-amino-6-[[(5S)-5-amino-6-oxoheptyl]amino]-6-oxohexyl]amino]-3-oxopropyl]-4-oxononadecanedioic acid;16-[[(1S,10S)-10-amino-1-carboxy-4,11-dioxo-11-(propylamino)undecyl]amino]-16-oxohexadecanoic acid;3,3-dimethylbutan-2-one;(3S)-3-methylhexan-2-one

(2R)-2-[3-[[(5S)-5-amino-6-[[(5S)-5-amino-6-oxoheptyl]amino]-6-oxohexyl]amino]-3-oxopropyl]-4-oxononadecanedioic acid;16-[[(1S,10S)-10-amino-1-carboxy-4,11-dioxo-11-(propylamino)undecyl]amino]-16-oxohexadecanoic acid;3,3-dimethylbutan-2-one;(3S)-3-methylhexan-2-one (PubChem CID 158855919) has the molecular formula C79H147N7O17 and a molecular weight of 1467.08 g/mol. Its IUPAC name is (2R)-2-[3-[[(5S)-5-amino-6-[[(5S)-5-amino-6-oxoheptyl]amino]-6-oxohexyl]amino]-3-oxopropyl]-4-oxononadecanedioic acid;16-[[(1S,10S)-10-amino-1-carboxy-4,11-dioxo-11-(propylamino)undecyl]amino]-16-oxohexadecanoic acid;3,3-dimethylbutan-2-one;(3S)-3-methylhexan-2-one.

Molecular Properties

• Compound Name: (2R)-2-[3-[[(5S)-5-amino-6-[[(5S)-5-amino-6-oxoheptyl]amino]-6-oxohexyl]amino]-3-oxopropyl]-4-oxononadecanedioic acid;16-[[(1S,10S)-10-amino-1-carboxy-4,11-dioxo-11-(propylamino)undecyl]amino]-16-oxohexadecanoic acid;3,3-dimethylbutan-2-one;(3S)-3-methylhexan-2-one
• PubChem CID: 158855919
• Molecular Formula: C79H147N7O17
• Molecular Weight: 1467.08 g/mol
• Exact Mass: 1466.09
• IUPAC Name: (2R)-2-[3-[[(5S)-5-amino-6-[[(5S)-5-amino-6-oxoheptyl]amino]-6-oxohexyl]amino]-3-oxopropyl]-4-oxononadecanedioic acid;16-[[(1S,10S)-10-amino-1-carboxy-4,11-dioxo-11-(propylamino)undecyl]amino]-16-oxohexadecanoic acid;3,3-dimethylbutan-2-one;(3S)-3-methylhexan-2-one
• SMILES: CC(=O)C(C)(C)C.CC(=O)[C@@H](N)CCCCNC(=O)[C@@H](N)CCCCNC(=O)CC[C@H](CC(=O)CCCCCCCCCCCCCCC(=O)O)C(=O)O.CCCNC(=O)[C@@H](N)CCCCCC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCC(=O)O)C(=O)O.CCC[C@H](C)C(C)=O
• InChI: InChI=1S/C35H64N4O8.C31H57N3O7.C7H14O.C6H12O/c1-27(40)30(36)19-14-17-25-39-34(45)31(37)20-15-16-24-38-32(42)23-22-28(35(46)47)26-29(41)18-12-10-8-6-4-2-3-5-7-9-11-13-21-33(43)44;1-2-24-33-30(39)26(32)19-15-13-14-18-25(35)22-23-27(31(40)41)34-28(36)20-16-11-9-7-5-3-4-6-8-10-12-17-21-29(37)38;1-4-5-6(2)7(3)8;1-5(7)6(2,3)4/h28,30-31H,2-26,36-37H2,1H3,(H,38,42)(H,39,45)(H,43,44)(H,46,47);26-27H,2-24,32H2,1H3,(H,33,39)(H,34,36)(H,37,38)(H,40,41);6H,4-5H2,1-3H3;1-4H3/t28-,30+,31+;26-,27-;6-;/m100./s1
• InChIKey: JAAXDTLWOIIRPR-YSVZWEMQSA-N
• XLogP: 13.68
• TPSA: 429.01 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 16
• Rotatable Bonds: 65
• Heavy Atoms: 103
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1467.08
LogP ≤ 5	13.68
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[3-[[(5S)-5-amino-6-[[(5S)-5-amino-6-oxoheptyl]amino]-6-oxohexyl]amino]-3-oxopropyl]-4-oxononadecanedioic acid;16-[[(1S,10S)-10-amino-1-carboxy-4,11-dioxo-11-(propylamino)undecyl]amino]-16-oxohexadecanoic acid;3,3-dimethylbutan-2-one;(3S)-3-methylhexan-2-one?

The IUPAC name of (2R)-2-[3-[[(5S)-5-amino-6-[[(5S)-5-amino-6-oxoheptyl]amino]-6-oxohexyl]amino]-3-oxopropyl]-4-oxononadecanedioic acid;16-[[(1S,10S)-10-amino-1-carboxy-4,11-dioxo-11-(propylamino)undecyl]amino]-16-oxohexadecanoic acid;3,3-dimethylbutan-2-one;(3S)-3-methylhexan-2-one (CID 158855919) is (2R)-2-[3-[[(5S)-5-amino-6-[[(5S)-5-amino-6-oxoheptyl]amino]-6-oxohexyl]amino]-3-oxopropyl]-4-oxononadecanedioic acid;16-[[(1S,10S)-10-amino-1-carboxy-4,11-dioxo-11-(propylamino)undecyl]amino]-16-oxohexadecanoic acid;3,3-dimethylbutan-2-one;(3S)-3-methylhexan-2-one.

What is the SMILES notation for (2R)-2-[3-[[(5S)-5-amino-6-[[(5S)-5-amino-6-oxoheptyl]amino]-6-oxohexyl]amino]-3-oxopropyl]-4-oxononadecanedioic acid;16-[[(1S,10S)-10-amino-1-carboxy-4,11-dioxo-11-(propylamino)undecyl]amino]-16-oxohexadecanoic acid;3,3-dimethylbutan-2-one;(3S)-3-methylhexan-2-one?

The canonical SMILES for (2R)-2-[3-[[(5S)-5-amino-6-[[(5S)-5-amino-6-oxoheptyl]amino]-6-oxohexyl]amino]-3-oxopropyl]-4-oxononadecanedioic acid;16-[[(1S,10S)-10-amino-1-carboxy-4,11-dioxo-11-(propylamino)undecyl]amino]-16-oxohexadecanoic acid;3,3-dimethylbutan-2-one;(3S)-3-methylhexan-2-one is CC(=O)C(C)(C)C.CC(=O)[C@@H](N)CCCCNC(=O)[C@@H](N)CCCCNC(=O)CC[C@H](CC(=O)CCCCCCCCCCCCCCC(=O)O)C(=O)O.CCCNC(=O)[C@@H](N)CCCCCC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCC(=O)O)C(=O)O.CCC[C@H](C)C(C)=O.

What is the InChIKey of (2R)-2-[3-[[(5S)-5-amino-6-[[(5S)-5-amino-6-oxoheptyl]amino]-6-oxohexyl]amino]-3-oxopropyl]-4-oxononadecanedioic acid;16-[[(1S,10S)-10-amino-1-carboxy-4,11-dioxo-11-(propylamino)undecyl]amino]-16-oxohexadecanoic acid;3,3-dimethylbutan-2-one;(3S)-3-methylhexan-2-one?

The InChIKey is JAAXDTLWOIIRPR-YSVZWEMQSA-N. The full InChI is InChI=1S/C35H64N4O8.C31H57N3O7.C7H14O.C6H12O/c1-27(40)30(36)19-14-17-25-39-34(45)31(37)20-15-16-24-38-32(42)23-22-28(35(46)47)26-29(41)18-12-10-8-6-4-2-3-5-7-9-11-13-21-33(43)44;1-2-24-33-30(39)26(32)19-15-13-14-18-25(35)22-23-27(31(40)41)34-28(36)20-16-11-9-7-5-3-4-6-8-10-12-17-21-29(37)38;1-4-5-6(2)7(3)8;1-5(7)6(2,3)4/h28,30-31H,2-26,36-37H2,1H3,(H,38,42)(H,39,45)(H,43,44)(H,46,47);26-27H,2-24,32H2,1H3,(H,33,39)(H,34,36)(H,37,38)(H,40,41);6H,4-5H2,1-3H3;1-4H3/t28-,30+,31+;26-,27-;6-;/m100./s1.

What are the key properties of (2R)-2-[3-[[(5S)-5-amino-6-[[(5S)-5-amino-6-oxoheptyl]amino]-6-oxohexyl]amino]-3-oxopropyl]-4-oxononadecanedioic acid;16-[[(1S,10S)-10-amino-1-carboxy-4,11-dioxo-11-(propylamino)undecyl]amino]-16-oxohexadecanoic acid;3,3-dimethylbutan-2-one;(3S)-3-methylhexan-2-one?

(2R)-2-[3-[[(5S)-5-amino-6-[[(5S)-5-amino-6-oxoheptyl]amino]-6-oxohexyl]amino]-3-oxopropyl]-4-oxononadecanedioic acid;16-[[(1S,10S)-10-amino-1-carboxy-4,11-dioxo-11-(propylamino)undecyl]amino]-16-oxohexadecanoic acid;3,3-dimethylbutan-2-one;(3S)-3-methylhexan-2-one has a molecular weight of 1467.08 g/mol, XLogP of 13.68, 65 rotatable bonds, 11 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[3-[[(5S)-5-amino-6-[[(5S)-5-amino-6-oxoheptyl]amino]-6-oxohexyl]amino]-3-oxopropyl]-4-oxononadecanedioic acid;16-[[(1S,10S)-10-amino-1-carboxy-4,11-dioxo-11-(propylamino)undecyl]amino]-16-oxohexadecanoic acid;3,3-dimethylbutan-2-one;(3S)-3-methylhexan-2-one is sourced from PubChem (CID 158855919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).