6-acetyl-3-N,5-N-dibutyl-1,2,4-triazine-3,5-dicarboxamide;tert-butyl N-[2-[[3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-6-(propylcarbamoyl)-1,2,4-triazine-5-carbonyl]amino]ethyl]carbamate

C39H62N12O10 — CID 91591676

IUPAC6-acetyl-3-N,5-N-dibutyl-1,2,4-triazine-3,5-dicarboxamide;tert-butyl N-[2-[[3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-6-(propylcarbamoyl)-1,2,4-triazine-5-carbonyl]amino]ethyl]carbamate
SMILESCCCCNC(=O)c1nnc(C(C)=O)c(C(=O)NCCCC)n1.CCCNC(=O)c1nnc(C(=O)CCCNC(=O)OC(C)(C)C)nc1C(=O)NCCNC(=O)OC(C)(C)C
InChIInChI=1S/C24H39N7O7.C15H23N5O3/c1-8-11-25-20(34)17-16(19(33)26-13-14-28-22(36)38-24(5,6)7)29-18(31-30-17)15(32)10-9-12-27-21(35)37-23(2,3)4;1-4-6-8-16-14(22)12-11(10(3)21)19-20-13(18-12)15(23)17-9-7-5-2/h8-14H2,1-7H3,(H,25,34)(H,26,33)(H,27,35)(H,28,36);4-9H2,1-3H3,(H,16,22)(H,17,23)
InChIKeyDASIOYFWIFZXNZ-UHFFFAOYSA-N
MW859.00 g/mol
LogP2.89
Rot. Bonds21

About 6-acetyl-3-N,5-N-dibutyl-1,2,4-triazine-3,5-dicarboxamide;tert-butyl N-[2-[[3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-6-(propylcarbamoyl)-1,2,4-triazine-5-carbonyl]amino]ethyl]carbamate

6-acetyl-3-N,5-N-dibutyl-1,2,4-triazine-3,5-dicarboxamide;tert-butyl N-[2-[[3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-6-(propylcarbamoyl)-1,2,4-triazine-5-carbonyl]amino]ethyl]carbamate (PubChem CID 91591676) has the molecular formula C39H62N12O10 and a molecular weight of 859.00 g/mol. Its IUPAC name is 6-acetyl-3-N,5-N-dibutyl-1,2,4-triazine-3,5-dicarboxamide;tert-butyl N-[2-[[3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-6-(propylcarbamoyl)-1,2,4-triazine-5-carbonyl]amino]ethyl]carbamate.

Molecular Properties

Compound Name6-acetyl-3-N,5-N-dibutyl-1,2,4-triazine-3,5-dicarboxamide;tert-butyl N-[2-[[3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-6-(propylcarbamoyl)-1,2,4-triazine-5-carbonyl]amino]ethyl]carbamate
PubChem CID91591676
Molecular FormulaC39H62N12O10
Molecular Weight859.00 g/mol
Exact Mass858.47
IUPAC Name6-acetyl-3-N,5-N-dibutyl-1,2,4-triazine-3,5-dicarboxamide;tert-butyl N-[2-[[3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-6-(propylcarbamoyl)-1,2,4-triazine-5-carbonyl]amino]ethyl]carbamate
SMILESCCCCNC(=O)c1nnc(C(C)=O)c(C(=O)NCCCC)n1.CCCNC(=O)c1nnc(C(=O)CCCNC(=O)OC(C)(C)C)nc1C(=O)NCCNC(=O)OC(C)(C)C
InChIInChI=1S/C24H39N7O7.C15H23N5O3/c1-8-11-25-20(34)17-16(19(33)26-13-14-28-22(36)38-24(5,6)7)29-18(31-30-17)15(32)10-9-12-27-21(35)37-23(2,3)4;1-4-6-8-16-14(22)12-11(10(3)21)19-20-13(18-12)15(23)17-9-7-5-2/h8-14H2,1-7H3,(H,25,34)(H,26,33)(H,27,35)(H,28,36);4-9H2,1-3H3,(H,16,22)(H,17,23)
InChIKeyDASIOYFWIFZXNZ-UHFFFAOYSA-N
XLogP2.89
TPSA304.54 Ų
H-Bond Donors6
H-Bond Acceptors16
Rotatable Bonds21
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500859.00
LogP ≤ 52.89
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze 6-acetyl-3-N,5-N-dibutyl-1,2,4-triazine-3,5-dicarboxamide;tert-butyl N-[2-[[3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-6-(propylcarbamoyl)-1,2,4-triazine-5-carbonyl]amino]ethyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-acetyl-3-N,5-N-dibutyl-1,2,4-triazine-3,5-dicarboxamide;tert-butyl N-[2-[[3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-6-(propylcarbamoyl)-1,2,4-triazine-5-carbonyl]amino]ethyl]carbamate?
The IUPAC name of 6-acetyl-3-N,5-N-dibutyl-1,2,4-triazine-3,5-dicarboxamide;tert-butyl N-[2-[[3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-6-(propylcarbamoyl)-1,2,4-triazine-5-carbonyl]amino]ethyl]carbamate (CID 91591676) is 6-acetyl-3-N,5-N-dibutyl-1,2,4-triazine-3,5-dicarboxamide;tert-butyl N-[2-[[3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-6-(propylcarbamoyl)-1,2,4-triazine-5-carbonyl]amino]ethyl]carbamate.
What is the SMILES notation for 6-acetyl-3-N,5-N-dibutyl-1,2,4-triazine-3,5-dicarboxamide;tert-butyl N-[2-[[3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-6-(propylcarbamoyl)-1,2,4-triazine-5-carbonyl]amino]ethyl]carbamate?
The canonical SMILES for 6-acetyl-3-N,5-N-dibutyl-1,2,4-triazine-3,5-dicarboxamide;tert-butyl N-[2-[[3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-6-(propylcarbamoyl)-1,2,4-triazine-5-carbonyl]amino]ethyl]carbamate is CCCCNC(=O)c1nnc(C(C)=O)c(C(=O)NCCCC)n1.CCCNC(=O)c1nnc(C(=O)CCCNC(=O)OC(C)(C)C)nc1C(=O)NCCNC(=O)OC(C)(C)C.
What is the InChIKey of 6-acetyl-3-N,5-N-dibutyl-1,2,4-triazine-3,5-dicarboxamide;tert-butyl N-[2-[[3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-6-(propylcarbamoyl)-1,2,4-triazine-5-carbonyl]amino]ethyl]carbamate?
The InChIKey is DASIOYFWIFZXNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H39N7O7.C15H23N5O3/c1-8-11-25-20(34)17-16(19(33)26-13-14-28-22(36)38-24(5,6)7)29-18(31-30-17)15(32)10-9-12-27-21(35)37-23(2,3)4;1-4-6-8-16-14(22)12-11(10(3)21)19-20-13(18-12)15(23)17-9-7-5-2/h8-14H2,1-7H3,(H,25,34)(H,26,33)(H,27,35)(H,28,36);4-9H2,1-3H3,(H,16,22)(H,17,23).
What are the key properties of 6-acetyl-3-N,5-N-dibutyl-1,2,4-triazine-3,5-dicarboxamide;tert-butyl N-[2-[[3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-6-(propylcarbamoyl)-1,2,4-triazine-5-carbonyl]amino]ethyl]carbamate?
6-acetyl-3-N,5-N-dibutyl-1,2,4-triazine-3,5-dicarboxamide;tert-butyl N-[2-[[3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-6-(propylcarbamoyl)-1,2,4-triazine-5-carbonyl]amino]ethyl]carbamate has a molecular weight of 859.00 g/mol, XLogP of 2.89, 21 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 6-acetyl-3-N,5-N-dibutyl-1,2,4-triazine-3,5-dicarboxamide;tert-butyl N-[2-[[3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-6-(propylcarbamoyl)-1,2,4-triazine-5-carbonyl]amino]ethyl]carbamate is sourced from PubChem (CID 91591676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).