3-[2-[3-[[1-[4-[[[2-[[3-[1-[4-[[2-[[2-(dimethylamino)-3-methylbutyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-4-methylpentanoyl]amino]oxymethyl]anilino]-1-oxopropan-2-yl]amino]-3-oxopropoxy]ethoxy]propanoic acid

C55H96N8O13 — CID 123691816

About 3-[2-[3-[[1-[4-[[[2-[[3-[1-[4-[[2-[[2-(dimethylamino)-3-methylbutyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-4-methylpentanoyl]amino]oxymethyl]anilino]-1-oxopropan-2-yl]amino]-3-oxopropoxy]ethoxy]propanoic acid

3-[2-[3-[[1-[4-[[[2-[[3-[1-[4-[[2-[[2-(dimethylamino)-3-methylbutyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-4-methylpentanoyl]amino]oxymethyl]anilino]-1-oxopropan-2-yl]amino]-3-oxopropoxy]ethoxy]propanoic acid (PubChem CID 123691816) has the molecular formula C55H96N8O13 and a molecular weight of 1077.42 g/mol. Its IUPAC name is 3-[2-[3-[[1-[4-[[[2-[[3-[1-[4-[[2-[[2-(dimethylamino)-3-methylbutyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-4-methylpentanoyl]amino]oxymethyl]anilino]-1-oxopropan-2-yl]amino]-3-oxopropoxy]ethoxy]propanoic acid.

Molecular Properties

• Compound Name: 3-[2-[3-[[1-[4-[[[2-[[3-[1-[4-[[2-[[2-(dimethylamino)-3-methylbutyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-4-methylpentanoyl]amino]oxymethyl]anilino]-1-oxopropan-2-yl]amino]-3-oxopropoxy]ethoxy]propanoic acid
• PubChem CID: 123691816
• Molecular Formula: C55H96N8O13
• Molecular Weight: 1077.42 g/mol
• Exact Mass: 1076.71
• IUPAC Name: 3-[2-[3-[[1-[4-[[[2-[[3-[1-[4-[[2-[[2-(dimethylamino)-3-methylbutyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-4-methylpentanoyl]amino]oxymethyl]anilino]-1-oxopropan-2-yl]amino]-3-oxopropoxy]ethoxy]propanoic acid
• SMILES: CCC(C)C(C(CC(=O)N1CCCC1C(OC)C(C)C(=O)NC(CC(C)C)C(=O)NOCc1ccc(NC(=O)C(C)NC(=O)CCOCCOCCC(=O)O)cc1)OC)N(C)C(=O)C(NCC(C(C)C)N(C)C)C(C)C
• InChI: InChI=1S/C55H96N8O13/c1-16-37(8)50(62(13)55(71)49(36(6)7)56-32-44(35(4)5)61(11)12)45(72-14)31-47(65)63-25-17-18-43(63)51(73-15)38(9)52(68)59-42(30-34(2)3)54(70)60-76-33-40-19-21-41(22-20-40)58-53(69)39(10)57-46(64)23-26-74-28-29-75-27-24-48(66)67/h19-22,34-39,42-45,49-51,56H,16-18,23-33H2,1-15H3,(H,57,64)(H,58,69)(H,59,68)(H,60,70)(H,66,67)
• InChIKey: SIVYCYKXAQXAOP-UHFFFAOYSA-N
• XLogP: 4.23
• TPSA: 255.74 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 37
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1077.42
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[2-[3-[[1-[4-[[[2-[[3-[1-[4-[[2-[[2-(dimethylamino)-3-methylbutyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-4-methylpentanoyl]amino]oxymethyl]anilino]-1-oxopropan-2-yl]amino]-3-oxopropoxy]ethoxy]propanoic acid?

The IUPAC name of 3-[2-[3-[[1-[4-[[[2-[[3-[1-[4-[[2-[[2-(dimethylamino)-3-methylbutyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-4-methylpentanoyl]amino]oxymethyl]anilino]-1-oxopropan-2-yl]amino]-3-oxopropoxy]ethoxy]propanoic acid (CID 123691816) is 3-[2-[3-[[1-[4-[[[2-[[3-[1-[4-[[2-[[2-(dimethylamino)-3-methylbutyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-4-methylpentanoyl]amino]oxymethyl]anilino]-1-oxopropan-2-yl]amino]-3-oxopropoxy]ethoxy]propanoic acid.

What is the SMILES notation for 3-[2-[3-[[1-[4-[[[2-[[3-[1-[4-[[2-[[2-(dimethylamino)-3-methylbutyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-4-methylpentanoyl]amino]oxymethyl]anilino]-1-oxopropan-2-yl]amino]-3-oxopropoxy]ethoxy]propanoic acid?

The canonical SMILES for 3-[2-[3-[[1-[4-[[[2-[[3-[1-[4-[[2-[[2-(dimethylamino)-3-methylbutyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-4-methylpentanoyl]amino]oxymethyl]anilino]-1-oxopropan-2-yl]amino]-3-oxopropoxy]ethoxy]propanoic acid is CCC(C)C(C(CC(=O)N1CCCC1C(OC)C(C)C(=O)NC(CC(C)C)C(=O)NOCc1ccc(NC(=O)C(C)NC(=O)CCOCCOCCC(=O)O)cc1)OC)N(C)C(=O)C(NCC(C(C)C)N(C)C)C(C)C.

What is the InChIKey of 3-[2-[3-[[1-[4-[[[2-[[3-[1-[4-[[2-[[2-(dimethylamino)-3-methylbutyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-4-methylpentanoyl]amino]oxymethyl]anilino]-1-oxopropan-2-yl]amino]-3-oxopropoxy]ethoxy]propanoic acid?

The InChIKey is SIVYCYKXAQXAOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H96N8O13/c1-16-37(8)50(62(13)55(71)49(36(6)7)56-32-44(35(4)5)61(11)12)45(72-14)31-47(65)63-25-17-18-43(63)51(73-15)38(9)52(68)59-42(30-34(2)3)54(70)60-76-33-40-19-21-41(22-20-40)58-53(69)39(10)57-46(64)23-26-74-28-29-75-27-24-48(66)67/h19-22,34-39,42-45,49-51,56H,16-18,23-33H2,1-15H3,(H,57,64)(H,58,69)(H,59,68)(H,60,70)(H,66,67).

What are the key properties of 3-[2-[3-[[1-[4-[[[2-[[3-[1-[4-[[2-[[2-(dimethylamino)-3-methylbutyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-4-methylpentanoyl]amino]oxymethyl]anilino]-1-oxopropan-2-yl]amino]-3-oxopropoxy]ethoxy]propanoic acid?

3-[2-[3-[[1-[4-[[[2-[[3-[1-[4-[[2-[[2-(dimethylamino)-3-methylbutyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-4-methylpentanoyl]amino]oxymethyl]anilino]-1-oxopropan-2-yl]amino]-3-oxopropoxy]ethoxy]propanoic acid has a molecular weight of 1077.42 g/mol, XLogP of 4.23, 37 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[3-[[1-[4-[[[2-[[3-[1-[4-[[2-[[2-(dimethylamino)-3-methylbutyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-4-methylpentanoyl]amino]oxymethyl]anilino]-1-oxopropan-2-yl]amino]-3-oxopropoxy]ethoxy]propanoic acid is sourced from PubChem (CID 123691816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).