3-[2-[3-[2-[bis[2-[bis[2-[(3-hydroxy-1-methyl-2-oxopyridine-4-carbonyl)amino]ethyl]amino]ethyl]amino]ethylamino]-3-oxopropoxy]ethoxy]propanoic acid

C50H70N12O17 — CID 121426828

About 3-[2-[3-[2-[bis[2-[bis[2-[(3-hydroxy-1-methyl-2-oxopyridine-4-carbonyl)amino]ethyl]amino]ethyl]amino]ethylamino]-3-oxopropoxy]ethoxy]propanoic acid

3-[2-[3-[2-[bis[2-[bis[2-[(3-hydroxy-1-methyl-2-oxopyridine-4-carbonyl)amino]ethyl]amino]ethyl]amino]ethylamino]-3-oxopropoxy]ethoxy]propanoic acid (PubChem CID 121426828) has the molecular formula C50H70N12O17 and a molecular weight of 1111.18 g/mol. Its IUPAC name is 3-[2-[3-[2-[bis[2-[bis[2-[(3-hydroxy-1-methyl-2-oxopyridine-4-carbonyl)amino]ethyl]amino]ethyl]amino]ethylamino]-3-oxopropoxy]ethoxy]propanoic acid.

Molecular Properties

• Compound Name: 3-[2-[3-[2-[bis[2-[bis[2-[(3-hydroxy-1-methyl-2-oxopyridine-4-carbonyl)amino]ethyl]amino]ethyl]amino]ethylamino]-3-oxopropoxy]ethoxy]propanoic acid
• PubChem CID: 121426828
• Molecular Formula: C50H70N12O17
• Molecular Weight: 1111.18 g/mol
• Exact Mass: 1110.50
• IUPAC Name: 3-[2-[3-[2-[bis[2-[bis[2-[(3-hydroxy-1-methyl-2-oxopyridine-4-carbonyl)amino]ethyl]amino]ethyl]amino]ethylamino]-3-oxopropoxy]ethoxy]propanoic acid
• SMILES: Cn1ccc(C(=O)NCCN(CCNC(=O)c2ccn(C)c(=O)c2O)CCN(CCNC(=O)CCOCCOCCC(=O)O)CCN(CCNC(=O)c2ccn(C)c(=O)c2O)CCNC(=O)c2ccn(C)c(=O)c2O)c(O)c1=O
• InChI: InChI=1S/C50H70N12O17/c1-56-16-5-33(39(66)47(56)74)43(70)52-12-21-60(22-13-53-44(71)34-6-17-57(2)48(75)40(34)67)25-27-62(20-11-51-37(63)9-29-78-31-32-79-30-10-38(64)65)28-26-61(23-14-54-45(72)35-7-18-58(3)49(76)41(35)68)24-15-55-46(73)36-8-19-59(4)50(77)42(36)69/h5-8,16-19,66-69H,9-15,20-32H2,1-4H3,(H,51,63)(H,52,70)(H,53,71)(H,54,72)(H,55,73)(H,64,65)
• InChIKey: KTNMHTOUMYCGMV-UHFFFAOYSA-N
• XLogP: -3.76
• TPSA: 379.90 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 23
• Rotatable Bonds: 34
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1111.18
LogP ≤ 5	-3.76
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[2-[3-[2-[bis[2-[bis[2-[(3-hydroxy-1-methyl-2-oxopyridine-4-carbonyl)amino]ethyl]amino]ethyl]amino]ethylamino]-3-oxopropoxy]ethoxy]propanoic acid?

The IUPAC name of 3-[2-[3-[2-[bis[2-[bis[2-[(3-hydroxy-1-methyl-2-oxopyridine-4-carbonyl)amino]ethyl]amino]ethyl]amino]ethylamino]-3-oxopropoxy]ethoxy]propanoic acid (CID 121426828) is 3-[2-[3-[2-[bis[2-[bis[2-[(3-hydroxy-1-methyl-2-oxopyridine-4-carbonyl)amino]ethyl]amino]ethyl]amino]ethylamino]-3-oxopropoxy]ethoxy]propanoic acid.

What is the SMILES notation for 3-[2-[3-[2-[bis[2-[bis[2-[(3-hydroxy-1-methyl-2-oxopyridine-4-carbonyl)amino]ethyl]amino]ethyl]amino]ethylamino]-3-oxopropoxy]ethoxy]propanoic acid?

The canonical SMILES for 3-[2-[3-[2-[bis[2-[bis[2-[(3-hydroxy-1-methyl-2-oxopyridine-4-carbonyl)amino]ethyl]amino]ethyl]amino]ethylamino]-3-oxopropoxy]ethoxy]propanoic acid is Cn1ccc(C(=O)NCCN(CCNC(=O)c2ccn(C)c(=O)c2O)CCN(CCNC(=O)CCOCCOCCC(=O)O)CCN(CCNC(=O)c2ccn(C)c(=O)c2O)CCNC(=O)c2ccn(C)c(=O)c2O)c(O)c1=O.

What is the InChIKey of 3-[2-[3-[2-[bis[2-[bis[2-[(3-hydroxy-1-methyl-2-oxopyridine-4-carbonyl)amino]ethyl]amino]ethyl]amino]ethylamino]-3-oxopropoxy]ethoxy]propanoic acid?

The InChIKey is KTNMHTOUMYCGMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H70N12O17/c1-56-16-5-33(39(66)47(56)74)43(70)52-12-21-60(22-13-53-44(71)34-6-17-57(2)48(75)40(34)67)25-27-62(20-11-51-37(63)9-29-78-31-32-79-30-10-38(64)65)28-26-61(23-14-54-45(72)35-7-18-58(3)49(76)41(35)68)24-15-55-46(73)36-8-19-59(4)50(77)42(36)69/h5-8,16-19,66-69H,9-15,20-32H2,1-4H3,(H,51,63)(H,52,70)(H,53,71)(H,54,72)(H,55,73)(H,64,65).

What are the key properties of 3-[2-[3-[2-[bis[2-[bis[2-[(3-hydroxy-1-methyl-2-oxopyridine-4-carbonyl)amino]ethyl]amino]ethyl]amino]ethylamino]-3-oxopropoxy]ethoxy]propanoic acid?

3-[2-[3-[2-[bis[2-[bis[2-[(3-hydroxy-1-methyl-2-oxopyridine-4-carbonyl)amino]ethyl]amino]ethyl]amino]ethylamino]-3-oxopropoxy]ethoxy]propanoic acid has a molecular weight of 1111.18 g/mol, XLogP of -3.76, 34 rotatable bonds, 10 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[3-[2-[bis[2-[bis[2-[(3-hydroxy-1-methyl-2-oxopyridine-4-carbonyl)amino]ethyl]amino]ethyl]amino]ethylamino]-3-oxopropoxy]ethoxy]propanoic acid is sourced from PubChem (CID 121426828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).