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

C24H39N7O7 — CID 59153843

IUPACtert-butyl N-[2-[[3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-6-(propylcarbamoyl)-1,2,4-triazine-5-carbonyl]amino]ethyl]carbamate
SMILESCCCNC(=O)c1nnc(C(=O)CCCNC(=O)OC(C)(C)C)nc1C(=O)NCCNC(=O)OC(C)(C)C
InChIInChI=1S/C24H39N7O7/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/h8-14H2,1-7H3,(H,25,34)(H,26,33)(H,27,35)(H,28,36)
InChIKeyQGMHOFTUUQUWKE-UHFFFAOYSA-N
MW537.62 g/mol
LogP1.75
Rot. Bonds12

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

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 59153843) has the molecular formula C24H39N7O7 and a molecular weight of 537.62 g/mol. Its IUPAC name is 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 Nametert-butyl N-[2-[[3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-6-(propylcarbamoyl)-1,2,4-triazine-5-carbonyl]amino]ethyl]carbamate
PubChem CID59153843
Molecular FormulaC24H39N7O7
Molecular Weight537.62 g/mol
Exact Mass537.29
IUPAC Nametert-butyl N-[2-[[3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-6-(propylcarbamoyl)-1,2,4-triazine-5-carbonyl]amino]ethyl]carbamate
SMILESCCCNC(=O)c1nnc(C(=O)CCCNC(=O)OC(C)(C)C)nc1C(=O)NCCNC(=O)OC(C)(C)C
InChIInChI=1S/C24H39N7O7/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/h8-14H2,1-7H3,(H,25,34)(H,26,33)(H,27,35)(H,28,36)
InChIKeyQGMHOFTUUQUWKE-UHFFFAOYSA-N
XLogP1.75
TPSA190.60 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.62
LogP ≤ 51.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 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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Related Compounds

3-N,5-N-dibutyl-6-(trifluoromethyl)-1,2,4-triazine-3,5-dicarboxamide
CID 59153783
N-butyl-3-hexanoyl-6-(trifluoromethyl)-1,2,4-triazine-5-carboxamide
CID 160717071
6-acetyl-3-N,5-N-dibutyl-1,2,4-triazine-3,5-dicarboxamide
CID 59153884
3-(4-aminobutanoyl)-5-N,6-N-bis(2-aminoethyl)-1,2,4-triazine-5,6-dicarboxamide
CID 59153905
3-N,5-N,6-N-tris(2-aminoethyl)-1,2,4-triazine-3,5,6-tricarboxamide
CID 70928482
3-N,5-N,6-N-tributyl-1,2,4-triazine-3,5,6-tricarboxamide
CID 71147677
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

Frequently Asked Questions

What is the IUPAC name of 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 tert-butyl N-[2-[[3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-6-(propylcarbamoyl)-1,2,4-triazine-5-carbonyl]amino]ethyl]carbamate (CID 59153843) is 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 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 tert-butyl N-[2-[[3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-6-(propylcarbamoyl)-1,2,4-triazine-5-carbonyl]amino]ethyl]carbamate is CCCNC(=O)c1nnc(C(=O)CCCNC(=O)OC(C)(C)C)nc1C(=O)NCCNC(=O)OC(C)(C)C.
What is the InChIKey of 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 QGMHOFTUUQUWKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H39N7O7/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/h8-14H2,1-7H3,(H,25,34)(H,26,33)(H,27,35)(H,28,36).
What are the key properties of tert-butyl N-[2-[[3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-6-(propylcarbamoyl)-1,2,4-triazine-5-carbonyl]amino]ethyl]carbamate?
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 537.62 g/mol, XLogP of 1.75, 12 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 59153843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).