4-[2-[2-[[2-[[2-[2-[2-(3-carboxypropanoylamino)ethoxy]ethylamino]-2-oxoethyl]-[2-[[(2S)-1-(octylamino)-1,4-dioxo-4-[2-[2-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethoxy]ethylamino]butan-2-yl]amino]-2-oxoethyl]amino]acetyl]amino]ethoxy]ethylamino]-4-oxobutanoic acid

C44H78N8O19 — CID 145435335

About 4-[2-[2-[[2-[[2-[2-[2-(3-carboxypropanoylamino)ethoxy]ethylamino]-2-oxoethyl]-[2-[[(2S)-1-(octylamino)-1,4-dioxo-4-[2-[2-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethoxy]ethylamino]butan-2-yl]amino]-2-oxoethyl]amino]acetyl]amino]ethoxy]ethylamino]-4-oxobutanoic acid

4-[2-[2-[[2-[[2-[2-[2-(3-carboxypropanoylamino)ethoxy]ethylamino]-2-oxoethyl]-[2-[[(2S)-1-(octylamino)-1,4-dioxo-4-[2-[2-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethoxy]ethylamino]butan-2-yl]amino]-2-oxoethyl]amino]acetyl]amino]ethoxy]ethylamino]-4-oxobutanoic acid (PubChem CID 145435335) has the molecular formula C44H78N8O19 and a molecular weight of 1023.14 g/mol. Its IUPAC name is 4-[2-[2-[[2-[[2-[2-[2-(3-carboxypropanoylamino)ethoxy]ethylamino]-2-oxoethyl]-[2-[[(2S)-1-(octylamino)-1,4-dioxo-4-[2-[2-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethoxy]ethylamino]butan-2-yl]amino]-2-oxoethyl]amino]acetyl]amino]ethoxy]ethylamino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[2-[2-[[2-[[2-[2-[2-(3-carboxypropanoylamino)ethoxy]ethylamino]-2-oxoethyl]-[2-[[(2S)-1-(octylamino)-1,4-dioxo-4-[2-[2-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethoxy]ethylamino]butan-2-yl]amino]-2-oxoethyl]amino]acetyl]amino]ethoxy]ethylamino]-4-oxobutanoic acid
• PubChem CID: 145435335
• Molecular Formula: C44H78N8O19
• Molecular Weight: 1023.14 g/mol
• Exact Mass: 1022.54
• IUPAC Name: 4-[2-[2-[[2-[[2-[2-[2-(3-carboxypropanoylamino)ethoxy]ethylamino]-2-oxoethyl]-[2-[[(2S)-1-(octylamino)-1,4-dioxo-4-[2-[2-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethoxy]ethylamino]butan-2-yl]amino]-2-oxoethyl]amino]acetyl]amino]ethoxy]ethylamino]-4-oxobutanoic acid
• SMILES: CCCCCCCCNC(=O)[C@H](CC(=O)NCCOCCO[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O)NC(=O)CN(CC(=O)NCCOCCNC(=O)CCC(=O)O)CC(=O)NCCOCCNC(=O)CCC(=O)O
• InChI: InChI=1S/C44H78N8O19/c1-3-4-5-6-7-8-13-50-43(66)31(26-34(55)47-16-23-69-24-25-70-44-42(65)41(64)40(63)30(2)71-44)51-37(58)29-52(27-35(56)48-17-21-67-19-14-45-32(53)9-11-38(59)60)28-36(57)49-18-22-68-20-15-46-33(54)10-12-39(61)62/h30-31,40-42,44,63-65H,3-29H2,1-2H3,(H,45,53)(H,46,54)(H,47,55)(H,48,56)(H,49,57)(H,50,66)(H,51,58)(H,59,60)(H,61,62)/t30-,31-,40-,41+,42+,44+/m0/s1
• InChIKey: YFVHLMIMXPQCKS-LPXNRZOSSA-N
• XLogP: -4.16
• TPSA: 388.38 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 18
• Rotatable Bonds: 42
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1023.14
LogP ≤ 5	-4.16
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-[[2-[[2-[2-[2-(3-carboxypropanoylamino)ethoxy]ethylamino]-2-oxoethyl]-[2-[[(2S)-1-(octylamino)-1,4-dioxo-4-[2-[2-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethoxy]ethylamino]butan-2-yl]amino]-2-oxoethyl]amino]acetyl]amino]ethoxy]ethylamino]-4-oxobutanoic acid?

The IUPAC name of 4-[2-[2-[[2-[[2-[2-[2-(3-carboxypropanoylamino)ethoxy]ethylamino]-2-oxoethyl]-[2-[[(2S)-1-(octylamino)-1,4-dioxo-4-[2-[2-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethoxy]ethylamino]butan-2-yl]amino]-2-oxoethyl]amino]acetyl]amino]ethoxy]ethylamino]-4-oxobutanoic acid (CID 145435335) is 4-[2-[2-[[2-[[2-[2-[2-(3-carboxypropanoylamino)ethoxy]ethylamino]-2-oxoethyl]-[2-[[(2S)-1-(octylamino)-1,4-dioxo-4-[2-[2-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethoxy]ethylamino]butan-2-yl]amino]-2-oxoethyl]amino]acetyl]amino]ethoxy]ethylamino]-4-oxobutanoic acid.

What is the SMILES notation for 4-[2-[2-[[2-[[2-[2-[2-(3-carboxypropanoylamino)ethoxy]ethylamino]-2-oxoethyl]-[2-[[(2S)-1-(octylamino)-1,4-dioxo-4-[2-[2-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethoxy]ethylamino]butan-2-yl]amino]-2-oxoethyl]amino]acetyl]amino]ethoxy]ethylamino]-4-oxobutanoic acid?

The canonical SMILES for 4-[2-[2-[[2-[[2-[2-[2-(3-carboxypropanoylamino)ethoxy]ethylamino]-2-oxoethyl]-[2-[[(2S)-1-(octylamino)-1,4-dioxo-4-[2-[2-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethoxy]ethylamino]butan-2-yl]amino]-2-oxoethyl]amino]acetyl]amino]ethoxy]ethylamino]-4-oxobutanoic acid is CCCCCCCCNC(=O)[C@H](CC(=O)NCCOCCO[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O)NC(=O)CN(CC(=O)NCCOCCNC(=O)CCC(=O)O)CC(=O)NCCOCCNC(=O)CCC(=O)O.

What is the InChIKey of 4-[2-[2-[[2-[[2-[2-[2-(3-carboxypropanoylamino)ethoxy]ethylamino]-2-oxoethyl]-[2-[[(2S)-1-(octylamino)-1,4-dioxo-4-[2-[2-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethoxy]ethylamino]butan-2-yl]amino]-2-oxoethyl]amino]acetyl]amino]ethoxy]ethylamino]-4-oxobutanoic acid?

The InChIKey is YFVHLMIMXPQCKS-LPXNRZOSSA-N. The full InChI is InChI=1S/C44H78N8O19/c1-3-4-5-6-7-8-13-50-43(66)31(26-34(55)47-16-23-69-24-25-70-44-42(65)41(64)40(63)30(2)71-44)51-37(58)29-52(27-35(56)48-17-21-67-19-14-45-32(53)9-11-38(59)60)28-36(57)49-18-22-68-20-15-46-33(54)10-12-39(61)62/h30-31,40-42,44,63-65H,3-29H2,1-2H3,(H,45,53)(H,46,54)(H,47,55)(H,48,56)(H,49,57)(H,50,66)(H,51,58)(H,59,60)(H,61,62)/t30-,31-,40-,41+,42+,44+/m0/s1.

What are the key properties of 4-[2-[2-[[2-[[2-[2-[2-(3-carboxypropanoylamino)ethoxy]ethylamino]-2-oxoethyl]-[2-[[(2S)-1-(octylamino)-1,4-dioxo-4-[2-[2-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethoxy]ethylamino]butan-2-yl]amino]-2-oxoethyl]amino]acetyl]amino]ethoxy]ethylamino]-4-oxobutanoic acid?

4-[2-[2-[[2-[[2-[2-[2-(3-carboxypropanoylamino)ethoxy]ethylamino]-2-oxoethyl]-[2-[[(2S)-1-(octylamino)-1,4-dioxo-4-[2-[2-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethoxy]ethylamino]butan-2-yl]amino]-2-oxoethyl]amino]acetyl]amino]ethoxy]ethylamino]-4-oxobutanoic acid has a molecular weight of 1023.14 g/mol, XLogP of -4.16, 42 rotatable bonds, 12 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[2-[[2-[[2-[2-[2-(3-carboxypropanoylamino)ethoxy]ethylamino]-2-oxoethyl]-[2-[[(2S)-1-(octylamino)-1,4-dioxo-4-[2-[2-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethoxy]ethylamino]butan-2-yl]amino]-2-oxoethyl]amino]acetyl]amino]ethoxy]ethylamino]-4-oxobutanoic acid is sourced from PubChem (CID 145435335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).