5-[2-[2-[bis[2-[(1-butoxy-6-carboxy-2-oxopyridine-3-carbonyl)amino]ethyl]amino]ethyl-[2-[(1-butoxy-6-carboxy-2-oxopyridine-3-carbonyl)amino]ethyl]amino]ethylcarbamoyl]-1-butoxy-6-oxopyridine-2-carboxylic acid

C54H72N10O20 — CID 88864825

IUPAC5-[2-[2-[bis[2-[(1-butoxy-6-carboxy-2-oxopyridine-3-carbonyl)amino]ethyl]amino]ethyl-[2-[(1-butoxy-6-carboxy-2-oxopyridine-3-carbonyl)amino]ethyl]amino]ethylcarbamoyl]-1-butoxy-6-oxopyridine-2-carboxylic acid
SMILESCCCCOn1c(C(=O)O)ccc(C(=O)NCCN(CCNC(=O)c2ccc(C(=O)O)n(OCCCC)c2=O)CCN(CCNC(=O)c2ccc(C(=O)O)n(OCCCC)c2=O)CCNC(=O)c2ccc(C(=O)O)n(OCCCC)c2=O)c1=O
InChIInChI=1S/C54H72N10O20/c1-5-9-31-81-61-39(51(73)74)17-13-35(47(61)69)43(65)55-21-25-59(26-22-56-44(66)36-14-18-40(52(75)76)62(48(36)70)82-32-10-6-2)29-30-60(27-23-57-45(67)37-15-19-41(53(77)78)63(49(37)71)83-33-11-7-3)28-24-58-46(68)38-16-20-42(54(79)80)64(50(38)72)84-34-12-8-4/h13-20H,5-12,21-34H2,1-4H3,(H,55,65)(H,56,66)(H,57,67)(H,58,68)(H,73,74)(H,75,76)(H,77,78)(H,79,80)
InChIKeyUICXFKOXSHDASY-UHFFFAOYSA-N
MW1181.22 g/mol
LogP-0.34
Rot. Bonds39

About 5-[2-[2-[bis[2-[(1-butoxy-6-carboxy-2-oxopyridine-3-carbonyl)amino]ethyl]amino]ethyl-[2-[(1-butoxy-6-carboxy-2-oxopyridine-3-carbonyl)amino]ethyl]amino]ethylcarbamoyl]-1-butoxy-6-oxopyridine-2-carboxylic acid

5-[2-[2-[bis[2-[(1-butoxy-6-carboxy-2-oxopyridine-3-carbonyl)amino]ethyl]amino]ethyl-[2-[(1-butoxy-6-carboxy-2-oxopyridine-3-carbonyl)amino]ethyl]amino]ethylcarbamoyl]-1-butoxy-6-oxopyridine-2-carboxylic acid (PubChem CID 88864825) has the molecular formula C54H72N10O20 and a molecular weight of 1181.22 g/mol. Its IUPAC name is 5-[2-[2-[bis[2-[(1-butoxy-6-carboxy-2-oxopyridine-3-carbonyl)amino]ethyl]amino]ethyl-[2-[(1-butoxy-6-carboxy-2-oxopyridine-3-carbonyl)amino]ethyl]amino]ethylcarbamoyl]-1-butoxy-6-oxopyridine-2-carboxylic acid.

Molecular Properties

Compound Name5-[2-[2-[bis[2-[(1-butoxy-6-carboxy-2-oxopyridine-3-carbonyl)amino]ethyl]amino]ethyl-[2-[(1-butoxy-6-carboxy-2-oxopyridine-3-carbonyl)amino]ethyl]amino]ethylcarbamoyl]-1-butoxy-6-oxopyridine-2-carboxylic acid
PubChem CID88864825
Molecular FormulaC54H72N10O20
Molecular Weight1181.22 g/mol
Exact Mass1180.49
IUPAC Name5-[2-[2-[bis[2-[(1-butoxy-6-carboxy-2-oxopyridine-3-carbonyl)amino]ethyl]amino]ethyl-[2-[(1-butoxy-6-carboxy-2-oxopyridine-3-carbonyl)amino]ethyl]amino]ethylcarbamoyl]-1-butoxy-6-oxopyridine-2-carboxylic acid
SMILESCCCCOn1c(C(=O)O)ccc(C(=O)NCCN(CCNC(=O)c2ccc(C(=O)O)n(OCCCC)c2=O)CCN(CCNC(=O)c2ccc(C(=O)O)n(OCCCC)c2=O)CCNC(=O)c2ccc(C(=O)O)n(OCCCC)c2=O)c1=O
InChIInChI=1S/C54H72N10O20/c1-5-9-31-81-61-39(51(73)74)17-13-35(47(61)69)43(65)55-21-25-59(26-22-56-44(66)36-14-18-40(52(75)76)62(48(36)70)82-32-10-6-2)29-30-60(27-23-57-45(67)37-15-19-41(53(77)78)63(49(37)71)83-33-11-7-3)28-24-58-46(68)38-16-20-42(54(79)80)64(50(38)72)84-34-12-8-4/h13-20H,5-12,21-34H2,1-4H3,(H,55,65)(H,56,66)(H,57,67)(H,58,68)(H,73,74)(H,75,76)(H,77,78)(H,79,80)
InChIKeyUICXFKOXSHDASY-UHFFFAOYSA-N
XLogP-0.34
TPSA397.00 Ų
H-Bond Donors8
H-Bond Acceptors22
Rotatable Bonds39
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001181.22
LogP ≤ 5-0.34
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

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

Analyze 5-[2-[2-[bis[2-[(1-butoxy-6-carboxy-2-oxopyridine-3-carbonyl)amino]ethyl]amino]ethyl-[2-[(1-butoxy-6-carboxy-2-oxopyridine-3-carbonyl)amino]ethyl]amino]ethylcarbamoyl]-1-butoxy-6-oxopyridine-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[2-[bis[2-[(1-butoxy-6-carboxy-2-oxopyridine-3-carbonyl)amino]ethyl]amino]ethyl-[2-[(1-butoxy-6-carboxy-2-oxopyridine-3-carbonyl)amino]ethyl]amino]ethylcarbamoyl]-1-butoxy-6-oxopyridine-2-carboxylic acid?
The IUPAC name of 5-[2-[2-[bis[2-[(1-butoxy-6-carboxy-2-oxopyridine-3-carbonyl)amino]ethyl]amino]ethyl-[2-[(1-butoxy-6-carboxy-2-oxopyridine-3-carbonyl)amino]ethyl]amino]ethylcarbamoyl]-1-butoxy-6-oxopyridine-2-carboxylic acid (CID 88864825) is 5-[2-[2-[bis[2-[(1-butoxy-6-carboxy-2-oxopyridine-3-carbonyl)amino]ethyl]amino]ethyl-[2-[(1-butoxy-6-carboxy-2-oxopyridine-3-carbonyl)amino]ethyl]amino]ethylcarbamoyl]-1-butoxy-6-oxopyridine-2-carboxylic acid.
What is the SMILES notation for 5-[2-[2-[bis[2-[(1-butoxy-6-carboxy-2-oxopyridine-3-carbonyl)amino]ethyl]amino]ethyl-[2-[(1-butoxy-6-carboxy-2-oxopyridine-3-carbonyl)amino]ethyl]amino]ethylcarbamoyl]-1-butoxy-6-oxopyridine-2-carboxylic acid?
The canonical SMILES for 5-[2-[2-[bis[2-[(1-butoxy-6-carboxy-2-oxopyridine-3-carbonyl)amino]ethyl]amino]ethyl-[2-[(1-butoxy-6-carboxy-2-oxopyridine-3-carbonyl)amino]ethyl]amino]ethylcarbamoyl]-1-butoxy-6-oxopyridine-2-carboxylic acid is CCCCOn1c(C(=O)O)ccc(C(=O)NCCN(CCNC(=O)c2ccc(C(=O)O)n(OCCCC)c2=O)CCN(CCNC(=O)c2ccc(C(=O)O)n(OCCCC)c2=O)CCNC(=O)c2ccc(C(=O)O)n(OCCCC)c2=O)c1=O.
What is the InChIKey of 5-[2-[2-[bis[2-[(1-butoxy-6-carboxy-2-oxopyridine-3-carbonyl)amino]ethyl]amino]ethyl-[2-[(1-butoxy-6-carboxy-2-oxopyridine-3-carbonyl)amino]ethyl]amino]ethylcarbamoyl]-1-butoxy-6-oxopyridine-2-carboxylic acid?
The InChIKey is UICXFKOXSHDASY-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H72N10O20/c1-5-9-31-81-61-39(51(73)74)17-13-35(47(61)69)43(65)55-21-25-59(26-22-56-44(66)36-14-18-40(52(75)76)62(48(36)70)82-32-10-6-2)29-30-60(27-23-57-45(67)37-15-19-41(53(77)78)63(49(37)71)83-33-11-7-3)28-24-58-46(68)38-16-20-42(54(79)80)64(50(38)72)84-34-12-8-4/h13-20H,5-12,21-34H2,1-4H3,(H,55,65)(H,56,66)(H,57,67)(H,58,68)(H,73,74)(H,75,76)(H,77,78)(H,79,80).
What are the key properties of 5-[2-[2-[bis[2-[(1-butoxy-6-carboxy-2-oxopyridine-3-carbonyl)amino]ethyl]amino]ethyl-[2-[(1-butoxy-6-carboxy-2-oxopyridine-3-carbonyl)amino]ethyl]amino]ethylcarbamoyl]-1-butoxy-6-oxopyridine-2-carboxylic acid?
5-[2-[2-[bis[2-[(1-butoxy-6-carboxy-2-oxopyridine-3-carbonyl)amino]ethyl]amino]ethyl-[2-[(1-butoxy-6-carboxy-2-oxopyridine-3-carbonyl)amino]ethyl]amino]ethylcarbamoyl]-1-butoxy-6-oxopyridine-2-carboxylic acid has a molecular weight of 1181.22 g/mol, XLogP of -0.34, 39 rotatable bonds, 8 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[2-[bis[2-[(1-butoxy-6-carboxy-2-oxopyridine-3-carbonyl)amino]ethyl]amino]ethyl-[2-[(1-butoxy-6-carboxy-2-oxopyridine-3-carbonyl)amino]ethyl]amino]ethylcarbamoyl]-1-butoxy-6-oxopyridine-2-carboxylic acid is sourced from PubChem (CID 88864825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).