tert-butyl N-[(5-amino-7,25,25-trioxo-15,18,21-trioxa-25λ6-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

C30H38N6O8S — CID 129166651

IUPACtert-butyl N-[(5-amino-7,25,25-trioxo-15,18,21-trioxa-25λ6-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(Cc1cccc2c1OCCOCCOCCNS(=O)(=O)c1ccc(cc1)-c1cnc(N)c(n1)C(=O)N2)C(=O)OC(C)(C)C
InChIInChI=1S/C30H38N6O8S/c1-30(2,3)44-29(38)36(4)19-21-6-5-7-23-26(21)43-17-16-42-15-14-41-13-12-33-45(39,40)22-10-8-20(9-11-22)24-18-32-27(31)25(34-24)28(37)35-23/h5-11,18,33H,12-17,19H2,1-4H3,(H2,31,32)(H,35,37)
InChIKeyOYAJBDUBISGRTQ-UHFFFAOYSA-N
MW642.74 g/mol
LogP3.05
Rot. Bonds2

About tert-butyl N-[(5-amino-7,25,25-trioxo-15,18,21-trioxa-25λ6-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-7,25,25-trioxo-15,18,21-trioxa-25λ6-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 129166651) has the molecular formula C30H38N6O8S and a molecular weight of 642.74 g/mol. Its IUPAC name is tert-butyl N-[(5-amino-7,25,25-trioxo-15,18,21-trioxa-25λ6-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-7,25,25-trioxo-15,18,21-trioxa-25λ6-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 CID129166651
Molecular FormulaC30H38N6O8S
Molecular Weight642.74 g/mol
Exact Mass642.25
IUPAC Nametert-butyl N-[(5-amino-7,25,25-trioxo-15,18,21-trioxa-25λ6-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(Cc1cccc2c1OCCOCCOCCNS(=O)(=O)c1ccc(cc1)-c1cnc(N)c(n1)C(=O)N2)C(=O)OC(C)(C)C
InChIInChI=1S/C30H38N6O8S/c1-30(2,3)44-29(38)36(4)19-21-6-5-7-23-26(21)43-17-16-42-15-14-41-13-12-33-45(39,40)22-10-8-20(9-11-22)24-18-32-27(31)25(34-24)28(37)35-23/h5-11,18,33H,12-17,19H2,1-4H3,(H2,31,32)(H,35,37)
InChIKeyOYAJBDUBISGRTQ-UHFFFAOYSA-N
XLogP3.05
TPSA184.30 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds2
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.74
LogP ≤ 53.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze tert-butyl N-[(5-amino-7,25,25-trioxo-15,18,21-trioxa-25λ6-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-7,25,25-trioxo-15,18,21-trioxa-25λ6-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-7,25,25-trioxo-15,18,21-trioxa-25λ6-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 129166651) is tert-butyl N-[(5-amino-7,25,25-trioxo-15,18,21-trioxa-25λ6-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-7,25,25-trioxo-15,18,21-trioxa-25λ6-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-7,25,25-trioxo-15,18,21-trioxa-25λ6-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(Cc1cccc2c1OCCOCCOCCNS(=O)(=O)c1ccc(cc1)-c1cnc(N)c(n1)C(=O)N2)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(5-amino-7,25,25-trioxo-15,18,21-trioxa-25λ6-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 OYAJBDUBISGRTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38N6O8S/c1-30(2,3)44-29(38)36(4)19-21-6-5-7-23-26(21)43-17-16-42-15-14-41-13-12-33-45(39,40)22-10-8-20(9-11-22)24-18-32-27(31)25(34-24)28(37)35-23/h5-11,18,33H,12-17,19H2,1-4H3,(H2,31,32)(H,35,37).
What are the key properties of tert-butyl N-[(5-amino-7,25,25-trioxo-15,18,21-trioxa-25λ6-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-7,25,25-trioxo-15,18,21-trioxa-25λ6-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 642.74 g/mol, XLogP of 3.05, 2 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(5-amino-7,25,25-trioxo-15,18,21-trioxa-25λ6-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 129166651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).