[4-methyl-3-[[2-[3-(3-methylbutanoylamino)propanoyl]diazinane-3-carbonyl]amino]-2-oxopentyl] pyridine-2-carboxylate

C25H37N5O6 — CID 21027269

IUPAC[4-methyl-3-[[2-[3-(3-methylbutanoylamino)propanoyl]diazinane-3-carbonyl]amino]-2-oxopentyl] pyridine-2-carboxylate
SMILESCC(C)CC(=O)NCCC(=O)N1NCCCC1C(=O)NC(C(=O)COC(=O)c1ccccn1)C(C)C
InChIInChI=1S/C25H37N5O6/c1-16(2)14-21(32)27-13-10-22(33)30-19(9-7-12-28-30)24(34)29-23(17(3)4)20(31)15-36-25(35)18-8-5-6-11-26-18/h5-6,8,11,16-17,19,23,28H,7,9-10,12-15H2,1-4H3,(H,27,32)(H,29,34)
InChIKeyMORCMEXJGIGFCG-UHFFFAOYSA-N
MW503.60 g/mol
LogP1.00
Rot. Bonds12

About [4-methyl-3-[[2-[3-(3-methylbutanoylamino)propanoyl]diazinane-3-carbonyl]amino]-2-oxopentyl] pyridine-2-carboxylate

[4-methyl-3-[[2-[3-(3-methylbutanoylamino)propanoyl]diazinane-3-carbonyl]amino]-2-oxopentyl] pyridine-2-carboxylate (PubChem CID 21027269) has the molecular formula C25H37N5O6 and a molecular weight of 503.60 g/mol. Its IUPAC name is [4-methyl-3-[[2-[3-(3-methylbutanoylamino)propanoyl]diazinane-3-carbonyl]amino]-2-oxopentyl] pyridine-2-carboxylate.

Molecular Properties

Compound Name[4-methyl-3-[[2-[3-(3-methylbutanoylamino)propanoyl]diazinane-3-carbonyl]amino]-2-oxopentyl] pyridine-2-carboxylate
PubChem CID21027269
Molecular FormulaC25H37N5O6
Molecular Weight503.60 g/mol
Exact Mass503.27
IUPAC Name[4-methyl-3-[[2-[3-(3-methylbutanoylamino)propanoyl]diazinane-3-carbonyl]amino]-2-oxopentyl] pyridine-2-carboxylate
SMILESCC(C)CC(=O)NCCC(=O)N1NCCCC1C(=O)NC(C(=O)COC(=O)c1ccccn1)C(C)C
InChIInChI=1S/C25H37N5O6/c1-16(2)14-21(32)27-13-10-22(33)30-19(9-7-12-28-30)24(34)29-23(17(3)4)20(31)15-36-25(35)18-8-5-6-11-26-18/h5-6,8,11,16-17,19,23,28H,7,9-10,12-15H2,1-4H3,(H,27,32)(H,29,34)
InChIKeyMORCMEXJGIGFCG-UHFFFAOYSA-N
XLogP1.00
TPSA146.80 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.60
LogP ≤ 51.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [4-methyl-3-[[2-[3-(3-methylbutanoylamino)propanoyl]diazinane-3-carbonyl]amino]-2-oxopentyl] pyridine-2-carboxylate?
The IUPAC name of [4-methyl-3-[[2-[3-(3-methylbutanoylamino)propanoyl]diazinane-3-carbonyl]amino]-2-oxopentyl] pyridine-2-carboxylate (CID 21027269) is [4-methyl-3-[[2-[3-(3-methylbutanoylamino)propanoyl]diazinane-3-carbonyl]amino]-2-oxopentyl] pyridine-2-carboxylate.
What is the SMILES notation for [4-methyl-3-[[2-[3-(3-methylbutanoylamino)propanoyl]diazinane-3-carbonyl]amino]-2-oxopentyl] pyridine-2-carboxylate?
The canonical SMILES for [4-methyl-3-[[2-[3-(3-methylbutanoylamino)propanoyl]diazinane-3-carbonyl]amino]-2-oxopentyl] pyridine-2-carboxylate is CC(C)CC(=O)NCCC(=O)N1NCCCC1C(=O)NC(C(=O)COC(=O)c1ccccn1)C(C)C.
What is the InChIKey of [4-methyl-3-[[2-[3-(3-methylbutanoylamino)propanoyl]diazinane-3-carbonyl]amino]-2-oxopentyl] pyridine-2-carboxylate?
The InChIKey is MORCMEXJGIGFCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37N5O6/c1-16(2)14-21(32)27-13-10-22(33)30-19(9-7-12-28-30)24(34)29-23(17(3)4)20(31)15-36-25(35)18-8-5-6-11-26-18/h5-6,8,11,16-17,19,23,28H,7,9-10,12-15H2,1-4H3,(H,27,32)(H,29,34).
What are the key properties of [4-methyl-3-[[2-[3-(3-methylbutanoylamino)propanoyl]diazinane-3-carbonyl]amino]-2-oxopentyl] pyridine-2-carboxylate?
[4-methyl-3-[[2-[3-(3-methylbutanoylamino)propanoyl]diazinane-3-carbonyl]amino]-2-oxopentyl] pyridine-2-carboxylate has a molecular weight of 503.60 g/mol, XLogP of 1.00, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-methyl-3-[[2-[3-(3-methylbutanoylamino)propanoyl]diazinane-3-carbonyl]amino]-2-oxopentyl] pyridine-2-carboxylate is sourced from PubChem (CID 21027269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).