3-[[2-[6-(isoquinoline-1-carbonylamino)-3,7-dioxo-2-propyldiazepan-1-yl]acetyl]amino]-4-oxobutanoic acid

C24H27N5O7 — CID 18463940

IUPAC3-[[2-[6-(isoquinoline-1-carbonylamino)-3,7-dioxo-2-propyldiazepan-1-yl]acetyl]amino]-4-oxobutanoic acid
SMILESCCCN1C(=O)CCC(NC(=O)c2nccc3ccccc23)C(=O)N1CC(=O)NC(C=O)CC(=O)O
InChIInChI=1S/C24H27N5O7/c1-2-11-28-20(32)8-7-18(24(36)29(28)13-19(31)26-16(14-30)12-21(33)34)27-23(35)22-17-6-4-3-5-15(17)9-10-25-22/h3-6,9-10,14,16,18H,2,7-8,11-13H2,1H3,(H,26,31)(H,27,35)(H,33,34)
InChIKeyBDQPMXJGBVRSSH-UHFFFAOYSA-N
MW497.51 g/mol
LogP0.27
Rot. Bonds10

About 3-[[2-[6-(isoquinoline-1-carbonylamino)-3,7-dioxo-2-propyldiazepan-1-yl]acetyl]amino]-4-oxobutanoic acid

3-[[2-[6-(isoquinoline-1-carbonylamino)-3,7-dioxo-2-propyldiazepan-1-yl]acetyl]amino]-4-oxobutanoic acid (PubChem CID 18463940) has the molecular formula C24H27N5O7 and a molecular weight of 497.51 g/mol. Its IUPAC name is 3-[[2-[6-(isoquinoline-1-carbonylamino)-3,7-dioxo-2-propyldiazepan-1-yl]acetyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name3-[[2-[6-(isoquinoline-1-carbonylamino)-3,7-dioxo-2-propyldiazepan-1-yl]acetyl]amino]-4-oxobutanoic acid
PubChem CID18463940
Molecular FormulaC24H27N5O7
Molecular Weight497.51 g/mol
Exact Mass497.19
IUPAC Name3-[[2-[6-(isoquinoline-1-carbonylamino)-3,7-dioxo-2-propyldiazepan-1-yl]acetyl]amino]-4-oxobutanoic acid
SMILESCCCN1C(=O)CCC(NC(=O)c2nccc3ccccc23)C(=O)N1CC(=O)NC(C=O)CC(=O)O
InChIInChI=1S/C24H27N5O7/c1-2-11-28-20(32)8-7-18(24(36)29(28)13-19(31)26-16(14-30)12-21(33)34)27-23(35)22-17-6-4-3-5-15(17)9-10-25-22/h3-6,9-10,14,16,18H,2,7-8,11-13H2,1H3,(H,26,31)(H,27,35)(H,33,34)
InChIKeyBDQPMXJGBVRSSH-UHFFFAOYSA-N
XLogP0.27
TPSA166.08 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.51
LogP ≤ 50.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-[6-(isoquinoline-1-carbonylamino)-3,7-dioxo-2-propyldiazepan-1-yl]acetyl]amino]-4-oxobutanoic acid?
The IUPAC name of 3-[[2-[6-(isoquinoline-1-carbonylamino)-3,7-dioxo-2-propyldiazepan-1-yl]acetyl]amino]-4-oxobutanoic acid (CID 18463940) is 3-[[2-[6-(isoquinoline-1-carbonylamino)-3,7-dioxo-2-propyldiazepan-1-yl]acetyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 3-[[2-[6-(isoquinoline-1-carbonylamino)-3,7-dioxo-2-propyldiazepan-1-yl]acetyl]amino]-4-oxobutanoic acid?
The canonical SMILES for 3-[[2-[6-(isoquinoline-1-carbonylamino)-3,7-dioxo-2-propyldiazepan-1-yl]acetyl]amino]-4-oxobutanoic acid is CCCN1C(=O)CCC(NC(=O)c2nccc3ccccc23)C(=O)N1CC(=O)NC(C=O)CC(=O)O.
What is the InChIKey of 3-[[2-[6-(isoquinoline-1-carbonylamino)-3,7-dioxo-2-propyldiazepan-1-yl]acetyl]amino]-4-oxobutanoic acid?
The InChIKey is BDQPMXJGBVRSSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O7/c1-2-11-28-20(32)8-7-18(24(36)29(28)13-19(31)26-16(14-30)12-21(33)34)27-23(35)22-17-6-4-3-5-15(17)9-10-25-22/h3-6,9-10,14,16,18H,2,7-8,11-13H2,1H3,(H,26,31)(H,27,35)(H,33,34).
What are the key properties of 3-[[2-[6-(isoquinoline-1-carbonylamino)-3,7-dioxo-2-propyldiazepan-1-yl]acetyl]amino]-4-oxobutanoic acid?
3-[[2-[6-(isoquinoline-1-carbonylamino)-3,7-dioxo-2-propyldiazepan-1-yl]acetyl]amino]-4-oxobutanoic acid has a molecular weight of 497.51 g/mol, XLogP of 0.27, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[6-(isoquinoline-1-carbonylamino)-3,7-dioxo-2-propyldiazepan-1-yl]acetyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 18463940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).