tert-butyl N-[[5-amino-24-(2-morpholin-4-ylethyl)-7-oxo-15,18,21-trioxa-25-thia-4,8,24,31-tetrazatetracyclo[24.2.2.12,6.09,14]hentriaconta-1(29),2,4,6(31),9,11,13,26(30),27-nonaen-13-yl]methyl]-N-methylcarbamate

C36H49N7O7S — CID 130306276

IUPACtert-butyl N-[[5-amino-24-(2-morpholin-4-ylethyl)-7-oxo-15,18,21-trioxa-25-thia-4,8,24,31-tetrazatetracyclo[24.2.2.12,6.09,14]hentriaconta-1(29),2,4,6(31),9,11,13,26(30),27-nonaen-13-yl]methyl]-N-methylcarbamate
SMILESCN(Cc1cccc2c1OCCOCCOCCN(CCN1CCOCC1)Sc1ccc(cc1)-c1cnc(N)c(n1)C(=O)N2)C(=O)OC(C)(C)C
InChIInChI=1S/C36H49N7O7S/c1-36(2,3)50-35(45)41(4)25-27-6-5-7-29-32(27)49-23-22-48-21-20-47-19-16-43(13-12-42-14-17-46-18-15-42)51-28-10-8-26(9-11-28)30-24-38-33(37)31(39-30)34(44)40-29/h5-11,24H,12-23,25H2,1-4H3,(H2,37,38)(H,40,44)
InChIKeyQDAWIJNSUQMSKK-UHFFFAOYSA-N
MW723.90 g/mol
LogP4.41
Rot. Bonds5

About tert-butyl N-[[5-amino-24-(2-morpholin-4-ylethyl)-7-oxo-15,18,21-trioxa-25-thia-4,8,24,31-tetrazatetracyclo[24.2.2.12,6.09,14]hentriaconta-1(29),2,4,6(31),9,11,13,26(30),27-nonaen-13-yl]methyl]-N-methylcarbamate

tert-butyl N-[[5-amino-24-(2-morpholin-4-ylethyl)-7-oxo-15,18,21-trioxa-25-thia-4,8,24,31-tetrazatetracyclo[24.2.2.12,6.09,14]hentriaconta-1(29),2,4,6(31),9,11,13,26(30),27-nonaen-13-yl]methyl]-N-methylcarbamate (PubChem CID 130306276) has the molecular formula C36H49N7O7S and a molecular weight of 723.90 g/mol. Its IUPAC name is tert-butyl N-[[5-amino-24-(2-morpholin-4-ylethyl)-7-oxo-15,18,21-trioxa-25-thia-4,8,24,31-tetrazatetracyclo[24.2.2.12,6.09,14]hentriaconta-1(29),2,4,6(31),9,11,13,26(30),27-nonaen-13-yl]methyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[[5-amino-24-(2-morpholin-4-ylethyl)-7-oxo-15,18,21-trioxa-25-thia-4,8,24,31-tetrazatetracyclo[24.2.2.12,6.09,14]hentriaconta-1(29),2,4,6(31),9,11,13,26(30),27-nonaen-13-yl]methyl]-N-methylcarbamate
PubChem CID130306276
Molecular FormulaC36H49N7O7S
Molecular Weight723.90 g/mol
Exact Mass723.34
IUPAC Nametert-butyl N-[[5-amino-24-(2-morpholin-4-ylethyl)-7-oxo-15,18,21-trioxa-25-thia-4,8,24,31-tetrazatetracyclo[24.2.2.12,6.09,14]hentriaconta-1(29),2,4,6(31),9,11,13,26(30),27-nonaen-13-yl]methyl]-N-methylcarbamate
SMILESCN(Cc1cccc2c1OCCOCCOCCN(CCN1CCOCC1)Sc1ccc(cc1)-c1cnc(N)c(n1)C(=O)N2)C(=O)OC(C)(C)C
InChIInChI=1S/C36H49N7O7S/c1-36(2,3)50-35(45)41(4)25-27-6-5-7-29-32(27)49-23-22-48-21-20-47-19-16-43(13-12-42-14-17-46-18-15-42)51-28-10-8-26(9-11-28)30-24-38-33(37)31(39-30)34(44)40-29/h5-11,24H,12-23,25H2,1-4H3,(H2,37,38)(H,40,44)
InChIKeyQDAWIJNSUQMSKK-UHFFFAOYSA-N
XLogP4.41
TPSA153.84 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds5
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500723.90
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze tert-butyl N-[[5-amino-24-(2-morpholin-4-ylethyl)-7-oxo-15,18,21-trioxa-25-thia-4,8,24,31-tetrazatetracyclo[24.2.2.12,6.09,14]hentriaconta-1(29),2,4,6(31),9,11,13,26(30),27-nonaen-13-yl]methyl]-N-methylcarbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[5-amino-24-(2-morpholin-4-ylethyl)-7-oxo-15,18,21-trioxa-25-thia-4,8,24,31-tetrazatetracyclo[24.2.2.12,6.09,14]hentriaconta-1(29),2,4,6(31),9,11,13,26(30),27-nonaen-13-yl]methyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[[5-amino-24-(2-morpholin-4-ylethyl)-7-oxo-15,18,21-trioxa-25-thia-4,8,24,31-tetrazatetracyclo[24.2.2.12,6.09,14]hentriaconta-1(29),2,4,6(31),9,11,13,26(30),27-nonaen-13-yl]methyl]-N-methylcarbamate (CID 130306276) is tert-butyl N-[[5-amino-24-(2-morpholin-4-ylethyl)-7-oxo-15,18,21-trioxa-25-thia-4,8,24,31-tetrazatetracyclo[24.2.2.12,6.09,14]hentriaconta-1(29),2,4,6(31),9,11,13,26(30),27-nonaen-13-yl]methyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[[5-amino-24-(2-morpholin-4-ylethyl)-7-oxo-15,18,21-trioxa-25-thia-4,8,24,31-tetrazatetracyclo[24.2.2.12,6.09,14]hentriaconta-1(29),2,4,6(31),9,11,13,26(30),27-nonaen-13-yl]methyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[[5-amino-24-(2-morpholin-4-ylethyl)-7-oxo-15,18,21-trioxa-25-thia-4,8,24,31-tetrazatetracyclo[24.2.2.12,6.09,14]hentriaconta-1(29),2,4,6(31),9,11,13,26(30),27-nonaen-13-yl]methyl]-N-methylcarbamate is CN(Cc1cccc2c1OCCOCCOCCN(CCN1CCOCC1)Sc1ccc(cc1)-c1cnc(N)c(n1)C(=O)N2)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[[5-amino-24-(2-morpholin-4-ylethyl)-7-oxo-15,18,21-trioxa-25-thia-4,8,24,31-tetrazatetracyclo[24.2.2.12,6.09,14]hentriaconta-1(29),2,4,6(31),9,11,13,26(30),27-nonaen-13-yl]methyl]-N-methylcarbamate?
The InChIKey is QDAWIJNSUQMSKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H49N7O7S/c1-36(2,3)50-35(45)41(4)25-27-6-5-7-29-32(27)49-23-22-48-21-20-47-19-16-43(13-12-42-14-17-46-18-15-42)51-28-10-8-26(9-11-28)30-24-38-33(37)31(39-30)34(44)40-29/h5-11,24H,12-23,25H2,1-4H3,(H2,37,38)(H,40,44).
What are the key properties of tert-butyl N-[[5-amino-24-(2-morpholin-4-ylethyl)-7-oxo-15,18,21-trioxa-25-thia-4,8,24,31-tetrazatetracyclo[24.2.2.12,6.09,14]hentriaconta-1(29),2,4,6(31),9,11,13,26(30),27-nonaen-13-yl]methyl]-N-methylcarbamate?
tert-butyl N-[[5-amino-24-(2-morpholin-4-ylethyl)-7-oxo-15,18,21-trioxa-25-thia-4,8,24,31-tetrazatetracyclo[24.2.2.12,6.09,14]hentriaconta-1(29),2,4,6(31),9,11,13,26(30),27-nonaen-13-yl]methyl]-N-methylcarbamate has a molecular weight of 723.90 g/mol, XLogP of 4.41, 5 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[5-amino-24-(2-morpholin-4-ylethyl)-7-oxo-15,18,21-trioxa-25-thia-4,8,24,31-tetrazatetracyclo[24.2.2.12,6.09,14]hentriaconta-1(29),2,4,6(31),9,11,13,26(30),27-nonaen-13-yl]methyl]-N-methylcarbamate is sourced from PubChem (CID 130306276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).