propan-2-yl 2-[13-[4-[2-(4-methyl-3-oxopentoxy)ethylamino]-4-oxobutanoyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-3-yl]acetate

C32H39N5O6 — CID 155794958

IUPACpropan-2-yl 2-[13-[4-[2-(4-methyl-3-oxopentoxy)ethylamino]-4-oxobutanoyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-3-yl]acetate
SMILESCC(C)OC(=O)Cn1nnc2c1-c1ccccc1CN(C(=O)CCC(=O)NCCOCCC(=O)C(C)C)c1ccccc1-2
InChIInChI=1S/C32H39N5O6/c1-21(2)27(38)15-17-42-18-16-33-28(39)13-14-29(40)36-19-23-9-5-6-10-24(23)32-31(25-11-7-8-12-26(25)36)34-35-37(32)20-30(41)43-22(3)4/h5-12,21-22H,13-20H2,1-4H3,(H,33,39)
InChIKeyDXVGCFDILLQNHG-UHFFFAOYSA-N
MW589.69 g/mol
LogP3.94
Rot. Bonds13

About propan-2-yl 2-[13-[4-[2-(4-methyl-3-oxopentoxy)ethylamino]-4-oxobutanoyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-3-yl]acetate

propan-2-yl 2-[13-[4-[2-(4-methyl-3-oxopentoxy)ethylamino]-4-oxobutanoyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-3-yl]acetate (PubChem CID 155794958) has the molecular formula C32H39N5O6 and a molecular weight of 589.69 g/mol. Its IUPAC name is propan-2-yl 2-[13-[4-[2-(4-methyl-3-oxopentoxy)ethylamino]-4-oxobutanoyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-3-yl]acetate.

Molecular Properties

Compound Namepropan-2-yl 2-[13-[4-[2-(4-methyl-3-oxopentoxy)ethylamino]-4-oxobutanoyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-3-yl]acetate
PubChem CID155794958
Molecular FormulaC32H39N5O6
Molecular Weight589.69 g/mol
Exact Mass589.29
IUPAC Namepropan-2-yl 2-[13-[4-[2-(4-methyl-3-oxopentoxy)ethylamino]-4-oxobutanoyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-3-yl]acetate
SMILESCC(C)OC(=O)Cn1nnc2c1-c1ccccc1CN(C(=O)CCC(=O)NCCOCCC(=O)C(C)C)c1ccccc1-2
InChIInChI=1S/C32H39N5O6/c1-21(2)27(38)15-17-42-18-16-33-28(39)13-14-29(40)36-19-23-9-5-6-10-24(23)32-31(25-11-7-8-12-26(25)36)34-35-37(32)20-30(41)43-22(3)4/h5-12,21-22H,13-20H2,1-4H3,(H,33,39)
InChIKeyDXVGCFDILLQNHG-UHFFFAOYSA-N
XLogP3.94
TPSA132.72 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500589.69
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze propan-2-yl 2-[13-[4-[2-(4-methyl-3-oxopentoxy)ethylamino]-4-oxobutanoyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-3-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[13-[4-[2-(4-methyl-3-oxopentoxy)ethylamino]-4-oxobutanoyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-3-yl]acetate?
The IUPAC name of propan-2-yl 2-[13-[4-[2-(4-methyl-3-oxopentoxy)ethylamino]-4-oxobutanoyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-3-yl]acetate (CID 155794958) is propan-2-yl 2-[13-[4-[2-(4-methyl-3-oxopentoxy)ethylamino]-4-oxobutanoyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-3-yl]acetate.
What is the SMILES notation for propan-2-yl 2-[13-[4-[2-(4-methyl-3-oxopentoxy)ethylamino]-4-oxobutanoyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-3-yl]acetate?
The canonical SMILES for propan-2-yl 2-[13-[4-[2-(4-methyl-3-oxopentoxy)ethylamino]-4-oxobutanoyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-3-yl]acetate is CC(C)OC(=O)Cn1nnc2c1-c1ccccc1CN(C(=O)CCC(=O)NCCOCCC(=O)C(C)C)c1ccccc1-2.
What is the InChIKey of propan-2-yl 2-[13-[4-[2-(4-methyl-3-oxopentoxy)ethylamino]-4-oxobutanoyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-3-yl]acetate?
The InChIKey is DXVGCFDILLQNHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39N5O6/c1-21(2)27(38)15-17-42-18-16-33-28(39)13-14-29(40)36-19-23-9-5-6-10-24(23)32-31(25-11-7-8-12-26(25)36)34-35-37(32)20-30(41)43-22(3)4/h5-12,21-22H,13-20H2,1-4H3,(H,33,39).
What are the key properties of propan-2-yl 2-[13-[4-[2-(4-methyl-3-oxopentoxy)ethylamino]-4-oxobutanoyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-3-yl]acetate?
propan-2-yl 2-[13-[4-[2-(4-methyl-3-oxopentoxy)ethylamino]-4-oxobutanoyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-3-yl]acetate has a molecular weight of 589.69 g/mol, XLogP of 3.94, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[13-[4-[2-(4-methyl-3-oxopentoxy)ethylamino]-4-oxobutanoyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-3-yl]acetate is sourced from PubChem (CID 155794958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).