3-[[(2S)-2-amino-6-[[2-[3-[bis[3-[[(2S)-9-(dimethylamino)-2-[[2-(dimethylamino)acetyl]amino]-8-oxononanoyl]amino]propyl]amino]-3-oxopropanoyl]oxyacetyl]amino]hexanoyl]amino]propanoic acid;3-[[(2S)-6-[[2-[3-[bis[3-[[(2S)-9-(dimethylamino)-2-[[2-(dimethylamino)acetyl]amino]-8-oxononanoyl]amino]propyl]amino]-3-oxopropanoyl]oxyacetyl]amino]-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]hexanoyl]amino]propanoic acid;(2,5-dioxopyrrolidin-1-yl) 3-(2,5-dioxopyrrol-1-yl)propanoate

C118H199N27O35 — CID 163600666

About 3-[[(2S)-2-amino-6-[[2-[3-[bis[3-[[(2S)-9-(dimethylamino)-2-[[2-(dimethylamino)acetyl]amino]-8-oxononanoyl]amino]propyl]amino]-3-oxopropanoyl]oxyacetyl]amino]hexanoyl]amino]propanoic acid;3-[[(2S)-6-[[2-[3-[bis[3-[[(2S)-9-(dimethylamino)-2-[[2-(dimethylamino)acetyl]amino]-8-oxononanoyl]amino]propyl]amino]-3-oxopropanoyl]oxyacetyl]amino]-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]hexanoyl]amino]propanoic acid;(2,5-dioxopyrrolidin-1-yl) 3-(2,5-dioxopyrrol-1-yl)propanoate

3-[[(2S)-2-amino-6-[[2-[3-[bis[3-[[(2S)-9-(dimethylamino)-2-[[2-(dimethylamino)acetyl]amino]-8-oxononanoyl]amino]propyl]amino]-3-oxopropanoyl]oxyacetyl]amino]hexanoyl]amino]propanoic acid;3-[[(2S)-6-[[2-[3-[bis[3-[[(2S)-9-(dimethylamino)-2-[[2-(dimethylamino)acetyl]amino]-8-oxononanoyl]amino]propyl]amino]-3-oxopropanoyl]oxyacetyl]amino]-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]hexanoyl]amino]propanoic acid;(2,5-dioxopyrrolidin-1-yl) 3-(2,5-dioxopyrrol-1-yl)propanoate (PubChem CID 163600666) has the molecular formula C118H199N27O35 and a molecular weight of 2556.04 g/mol. Its IUPAC name is 3-[[(2S)-2-amino-6-[[2-[3-[bis[3-[[(2S)-9-(dimethylamino)-2-[[2-(dimethylamino)acetyl]amino]-8-oxononanoyl]amino]propyl]amino]-3-oxopropanoyl]oxyacetyl]amino]hexanoyl]amino]propanoic acid;3-[[(2S)-6-[[2-[3-[bis[3-[[(2S)-9-(dimethylamino)-2-[[2-(dimethylamino)acetyl]amino]-8-oxononanoyl]amino]propyl]amino]-3-oxopropanoyl]oxyacetyl]amino]-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]hexanoyl]amino]propanoic acid;(2,5-dioxopyrrolidin-1-yl) 3-(2,5-dioxopyrrol-1-yl)propanoate.

Molecular Properties

• Compound Name: 3-[[(2S)-2-amino-6-[[2-[3-[bis[3-[[(2S)-9-(dimethylamino)-2-[[2-(dimethylamino)acetyl]amino]-8-oxononanoyl]amino]propyl]amino]-3-oxopropanoyl]oxyacetyl]amino]hexanoyl]amino]propanoic acid;3-[[(2S)-6-[[2-[3-[bis[3-[[(2S)-9-(dimethylamino)-2-[[2-(dimethylamino)acetyl]amino]-8-oxononanoyl]amino]propyl]amino]-3-oxopropanoyl]oxyacetyl]amino]-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]hexanoyl]amino]propanoic acid;(2,5-dioxopyrrolidin-1-yl) 3-(2,5-dioxopyrrol-1-yl)propanoate
• PubChem CID: 163600666
• Molecular Formula: C118H199N27O35
• Molecular Weight: 2556.04 g/mol
• Exact Mass: 2554.46
• IUPAC Name: 3-[[(2S)-2-amino-6-[[2-[3-[bis[3-[[(2S)-9-(dimethylamino)-2-[[2-(dimethylamino)acetyl]amino]-8-oxononanoyl]amino]propyl]amino]-3-oxopropanoyl]oxyacetyl]amino]hexanoyl]amino]propanoic acid;3-[[(2S)-6-[[2-[3-[bis[3-[[(2S)-9-(dimethylamino)-2-[[2-(dimethylamino)acetyl]amino]-8-oxononanoyl]amino]propyl]amino]-3-oxopropanoyl]oxyacetyl]amino]-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]hexanoyl]amino]propanoic acid;(2,5-dioxopyrrolidin-1-yl) 3-(2,5-dioxopyrrol-1-yl)propanoate
• SMILES: CN(C)CC(=O)CCCCC[C@H](NC(=O)CN(C)C)C(=O)NCCCN(CCCNC(=O)[C@H](CCCCCC(=O)CN(C)C)NC(=O)CN(C)C)C(=O)CC(=O)OCC(=O)NCCCC[C@H](N)C(=O)NCCC(=O)O.CN(C)CC(=O)CCCCC[C@H](NC(=O)CN(C)C)C(=O)NCCCN(CCCNC(=O)[C@H](CCCCCC(=O)CN(C)C)NC(=O)CN(C)C)C(=O)CC(=O)OCC(=O)NCCCC[C@H](NC(=O)CCN1C(=O)C=CC1=O)C(=O)NCCC(=O)O.O=C(CCN1C(=O)C=CC1=O)ON1C(=O)CCC1=O
• InChI: InChI=1S/C57H97N13O16.C50H92N12O13.C11H10N2O6/c1-65(2)36-41(71)19-11-9-13-21-44(63-47(74)38-67(5)6)55(83)59-29-17-32-69(33-18-30-60-56(84)45(64-48(75)39-68(7)8)22-14-10-12-20-42(72)37-66(3)4)52(79)35-54(82)86-40-49(76)58-28-16-15-23-43(57(85)61-31-26-53(80)81)62-46(73)27-34-70-50(77)24-25-51(70)78;1-58(2)32-37(63)19-11-9-13-22-40(56-42(65)34-60(5)6)49(73)53-26-17-29-62(45(68)31-47(71)75-36-44(67)52-25-16-15-21-39(51)48(72)55-28-24-46(69)70)30-18-27-54-50(74)41(57-43(66)35-61(7)8)23-14-10-12-20-38(64)33-59(3)4;14-7-1-2-8(15)12(7)6-5-11(18)19-13-9(16)3-4-10(13)17/h24-25,43-45H,9-23,26-40H2,1-8H3,(H,58,76)(H,59,83)(H,60,84)(H,61,85)(H,62,73)(H,63,74)(H,64,75)(H,80,81);39-41H,9-36,51H2,1-8H3,(H,52,67)(H,53,73)(H,54,74)(H,55,72)(H,56,65)(H,57,66)(H,69,70);1-2H,3-6H2/t43-,44-,45-;39-,40-,41-;/m00./s1
• InChIKey: GXIHMILSKHJWBY-KZIVSEFCSA-N
• XLogP: -5.18
• TPSA: 804.78 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 42
• Rotatable Bonds: 98
• Heavy Atoms: 180
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2556.04
LogP ≤ 5	-5.18
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	42

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[(2S)-2-amino-6-[[2-[3-[bis[3-[[(2S)-9-(dimethylamino)-2-[[2-(dimethylamino)acetyl]amino]-8-oxononanoyl]amino]propyl]amino]-3-oxopropanoyl]oxyacetyl]amino]hexanoyl]amino]propanoic acid;3-[[(2S)-6-[[2-[3-[bis[3-[[(2S)-9-(dimethylamino)-2-[[2-(dimethylamino)acetyl]amino]-8-oxononanoyl]amino]propyl]amino]-3-oxopropanoyl]oxyacetyl]amino]-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]hexanoyl]amino]propanoic acid;(2,5-dioxopyrrolidin-1-yl) 3-(2,5-dioxopyrrol-1-yl)propanoate?

The IUPAC name of 3-[[(2S)-2-amino-6-[[2-[3-[bis[3-[[(2S)-9-(dimethylamino)-2-[[2-(dimethylamino)acetyl]amino]-8-oxononanoyl]amino]propyl]amino]-3-oxopropanoyl]oxyacetyl]amino]hexanoyl]amino]propanoic acid;3-[[(2S)-6-[[2-[3-[bis[3-[[(2S)-9-(dimethylamino)-2-[[2-(dimethylamino)acetyl]amino]-8-oxononanoyl]amino]propyl]amino]-3-oxopropanoyl]oxyacetyl]amino]-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]hexanoyl]amino]propanoic acid;(2,5-dioxopyrrolidin-1-yl) 3-(2,5-dioxopyrrol-1-yl)propanoate (CID 163600666) is 3-[[(2S)-2-amino-6-[[2-[3-[bis[3-[[(2S)-9-(dimethylamino)-2-[[2-(dimethylamino)acetyl]amino]-8-oxononanoyl]amino]propyl]amino]-3-oxopropanoyl]oxyacetyl]amino]hexanoyl]amino]propanoic acid;3-[[(2S)-6-[[2-[3-[bis[3-[[(2S)-9-(dimethylamino)-2-[[2-(dimethylamino)acetyl]amino]-8-oxononanoyl]amino]propyl]amino]-3-oxopropanoyl]oxyacetyl]amino]-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]hexanoyl]amino]propanoic acid;(2,5-dioxopyrrolidin-1-yl) 3-(2,5-dioxopyrrol-1-yl)propanoate.

What is the SMILES notation for 3-[[(2S)-2-amino-6-[[2-[3-[bis[3-[[(2S)-9-(dimethylamino)-2-[[2-(dimethylamino)acetyl]amino]-8-oxononanoyl]amino]propyl]amino]-3-oxopropanoyl]oxyacetyl]amino]hexanoyl]amino]propanoic acid;3-[[(2S)-6-[[2-[3-[bis[3-[[(2S)-9-(dimethylamino)-2-[[2-(dimethylamino)acetyl]amino]-8-oxononanoyl]amino]propyl]amino]-3-oxopropanoyl]oxyacetyl]amino]-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]hexanoyl]amino]propanoic acid;(2,5-dioxopyrrolidin-1-yl) 3-(2,5-dioxopyrrol-1-yl)propanoate?

The canonical SMILES for 3-[[(2S)-2-amino-6-[[2-[3-[bis[3-[[(2S)-9-(dimethylamino)-2-[[2-(dimethylamino)acetyl]amino]-8-oxononanoyl]amino]propyl]amino]-3-oxopropanoyl]oxyacetyl]amino]hexanoyl]amino]propanoic acid;3-[[(2S)-6-[[2-[3-[bis[3-[[(2S)-9-(dimethylamino)-2-[[2-(dimethylamino)acetyl]amino]-8-oxononanoyl]amino]propyl]amino]-3-oxopropanoyl]oxyacetyl]amino]-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]hexanoyl]amino]propanoic acid;(2,5-dioxopyrrolidin-1-yl) 3-(2,5-dioxopyrrol-1-yl)propanoate is CN(C)CC(=O)CCCCC[C@H](NC(=O)CN(C)C)C(=O)NCCCN(CCCNC(=O)[C@H](CCCCCC(=O)CN(C)C)NC(=O)CN(C)C)C(=O)CC(=O)OCC(=O)NCCCC[C@H](N)C(=O)NCCC(=O)O.CN(C)CC(=O)CCCCC[C@H](NC(=O)CN(C)C)C(=O)NCCCN(CCCNC(=O)[C@H](CCCCCC(=O)CN(C)C)NC(=O)CN(C)C)C(=O)CC(=O)OCC(=O)NCCCC[C@H](NC(=O)CCN1C(=O)C=CC1=O)C(=O)NCCC(=O)O.O=C(CCN1C(=O)C=CC1=O)ON1C(=O)CCC1=O.

What is the InChIKey of 3-[[(2S)-2-amino-6-[[2-[3-[bis[3-[[(2S)-9-(dimethylamino)-2-[[2-(dimethylamino)acetyl]amino]-8-oxononanoyl]amino]propyl]amino]-3-oxopropanoyl]oxyacetyl]amino]hexanoyl]amino]propanoic acid;3-[[(2S)-6-[[2-[3-[bis[3-[[(2S)-9-(dimethylamino)-2-[[2-(dimethylamino)acetyl]amino]-8-oxononanoyl]amino]propyl]amino]-3-oxopropanoyl]oxyacetyl]amino]-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]hexanoyl]amino]propanoic acid;(2,5-dioxopyrrolidin-1-yl) 3-(2,5-dioxopyrrol-1-yl)propanoate?

The InChIKey is GXIHMILSKHJWBY-KZIVSEFCSA-N. The full InChI is InChI=1S/C57H97N13O16.C50H92N12O13.C11H10N2O6/c1-65(2)36-41(71)19-11-9-13-21-44(63-47(74)38-67(5)6)55(83)59-29-17-32-69(33-18-30-60-56(84)45(64-48(75)39-68(7)8)22-14-10-12-20-42(72)37-66(3)4)52(79)35-54(82)86-40-49(76)58-28-16-15-23-43(57(85)61-31-26-53(80)81)62-46(73)27-34-70-50(77)24-25-51(70)78;1-58(2)32-37(63)19-11-9-13-22-40(56-42(65)34-60(5)6)49(73)53-26-17-29-62(45(68)31-47(71)75-36-44(67)52-25-16-15-21-39(51)48(72)55-28-24-46(69)70)30-18-27-54-50(74)41(57-43(66)35-61(7)8)23-14-10-12-20-38(64)33-59(3)4;14-7-1-2-8(15)12(7)6-5-11(18)19-13-9(16)3-4-10(13)17/h24-25,43-45H,9-23,26-40H2,1-8H3,(H,58,76)(H,59,83)(H,60,84)(H,61,85)(H,62,73)(H,63,74)(H,64,75)(H,80,81);39-41H,9-36,51H2,1-8H3,(H,52,67)(H,53,73)(H,54,74)(H,55,72)(H,56,65)(H,57,66)(H,69,70);1-2H,3-6H2/t43-,44-,45-;39-,40-,41-;/m00./s1.

What are the key properties of 3-[[(2S)-2-amino-6-[[2-[3-[bis[3-[[(2S)-9-(dimethylamino)-2-[[2-(dimethylamino)acetyl]amino]-8-oxononanoyl]amino]propyl]amino]-3-oxopropanoyl]oxyacetyl]amino]hexanoyl]amino]propanoic acid;3-[[(2S)-6-[[2-[3-[bis[3-[[(2S)-9-(dimethylamino)-2-[[2-(dimethylamino)acetyl]amino]-8-oxononanoyl]amino]propyl]amino]-3-oxopropanoyl]oxyacetyl]amino]-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]hexanoyl]amino]propanoic acid;(2,5-dioxopyrrolidin-1-yl) 3-(2,5-dioxopyrrol-1-yl)propanoate?

3-[[(2S)-2-amino-6-[[2-[3-[bis[3-[[(2S)-9-(dimethylamino)-2-[[2-(dimethylamino)acetyl]amino]-8-oxononanoyl]amino]propyl]amino]-3-oxopropanoyl]oxyacetyl]amino]hexanoyl]amino]propanoic acid;3-[[(2S)-6-[[2-[3-[bis[3-[[(2S)-9-(dimethylamino)-2-[[2-(dimethylamino)acetyl]amino]-8-oxononanoyl]amino]propyl]amino]-3-oxopropanoyl]oxyacetyl]amino]-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]hexanoyl]amino]propanoic acid;(2,5-dioxopyrrolidin-1-yl) 3-(2,5-dioxopyrrol-1-yl)propanoate has a molecular weight of 2556.04 g/mol, XLogP of -5.18, 98 rotatable bonds, 16 hydrogen bond donors, and 42 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(2S)-2-amino-6-[[2-[3-[bis[3-[[(2S)-9-(dimethylamino)-2-[[2-(dimethylamino)acetyl]amino]-8-oxononanoyl]amino]propyl]amino]-3-oxopropanoyl]oxyacetyl]amino]hexanoyl]amino]propanoic acid;3-[[(2S)-6-[[2-[3-[bis[3-[[(2S)-9-(dimethylamino)-2-[[2-(dimethylamino)acetyl]amino]-8-oxononanoyl]amino]propyl]amino]-3-oxopropanoyl]oxyacetyl]amino]-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]hexanoyl]amino]propanoic acid;(2,5-dioxopyrrolidin-1-yl) 3-(2,5-dioxopyrrol-1-yl)propanoate is sourced from PubChem (CID 163600666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).