tert-butyl N-[(14R)-6,14-dimethyl-16-oxo-12-oxa-2,5,6,7,15,19,20,23-octazapentacyclo[15.5.2.13,10.04,8.020,24]pentacosa-1(23),3(25),4,7,9,17(24),18,21-octaen-21-yl]-N-methylcarbamate

C24H29N9O4 — CID 155114703

IUPACtert-butyl N-[(14R)-6,14-dimethyl-16-oxo-12-oxa-2,5,6,7,15,19,20,23-octazapentacyclo[15.5.2.13,10.04,8.020,24]pentacosa-1(23),3(25),4,7,9,17(24),18,21-octaen-21-yl]-N-methylcarbamate
SMILESC[C@@H]1COCc2cc(c3nn(C)nc3c2)Nc2cc(N(C)C(=O)OC(C)(C)C)n3ncc(c3n2)C(=O)N1
InChIInChI=1S/C24H29N9O4/c1-13-11-36-12-14-7-16(20-17(8-14)29-32(6)30-20)27-18-9-19(31(5)23(35)37-24(2,3)4)33-21(28-18)15(10-25-33)22(34)26-13/h7-10,13H,11-12H2,1-6H3,(H,26,34)(H,27,28)/t13-/m1/s1
InChIKeyIVSUFTWIZMYSHM-CYBMUJFWSA-N
MW507.56 g/mol
LogP2.77
Rot. Bonds1

About tert-butyl N-[(14R)-6,14-dimethyl-16-oxo-12-oxa-2,5,6,7,15,19,20,23-octazapentacyclo[15.5.2.13,10.04,8.020,24]pentacosa-1(23),3(25),4,7,9,17(24),18,21-octaen-21-yl]-N-methylcarbamate

tert-butyl N-[(14R)-6,14-dimethyl-16-oxo-12-oxa-2,5,6,7,15,19,20,23-octazapentacyclo[15.5.2.13,10.04,8.020,24]pentacosa-1(23),3(25),4,7,9,17(24),18,21-octaen-21-yl]-N-methylcarbamate (PubChem CID 155114703) has the molecular formula C24H29N9O4 and a molecular weight of 507.56 g/mol. Its IUPAC name is tert-butyl N-[(14R)-6,14-dimethyl-16-oxo-12-oxa-2,5,6,7,15,19,20,23-octazapentacyclo[15.5.2.13,10.04,8.020,24]pentacosa-1(23),3(25),4,7,9,17(24),18,21-octaen-21-yl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[(14R)-6,14-dimethyl-16-oxo-12-oxa-2,5,6,7,15,19,20,23-octazapentacyclo[15.5.2.13,10.04,8.020,24]pentacosa-1(23),3(25),4,7,9,17(24),18,21-octaen-21-yl]-N-methylcarbamate
PubChem CID155114703
Molecular FormulaC24H29N9O4
Molecular Weight507.56 g/mol
Exact Mass507.23
IUPAC Nametert-butyl N-[(14R)-6,14-dimethyl-16-oxo-12-oxa-2,5,6,7,15,19,20,23-octazapentacyclo[15.5.2.13,10.04,8.020,24]pentacosa-1(23),3(25),4,7,9,17(24),18,21-octaen-21-yl]-N-methylcarbamate
SMILESC[C@@H]1COCc2cc(c3nn(C)nc3c2)Nc2cc(N(C)C(=O)OC(C)(C)C)n3ncc(c3n2)C(=O)N1
InChIInChI=1S/C24H29N9O4/c1-13-11-36-12-14-7-16(20-17(8-14)29-32(6)30-20)27-18-9-19(31(5)23(35)37-24(2,3)4)33-21(28-18)15(10-25-33)22(34)26-13/h7-10,13H,11-12H2,1-6H3,(H,26,34)(H,27,28)/t13-/m1/s1
InChIKeyIVSUFTWIZMYSHM-CYBMUJFWSA-N
XLogP2.77
TPSA140.80 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds1
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.56
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze tert-butyl N-[(14R)-6,14-dimethyl-16-oxo-12-oxa-2,5,6,7,15,19,20,23-octazapentacyclo[15.5.2.13,10.04,8.020,24]pentacosa-1(23),3(25),4,7,9,17(24),18,21-octaen-21-yl]-N-methylcarbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(14R)-6,14-dimethyl-16-oxo-12-oxa-2,5,6,7,15,19,20,23-octazapentacyclo[15.5.2.13,10.04,8.020,24]pentacosa-1(23),3(25),4,7,9,17(24),18,21-octaen-21-yl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[(14R)-6,14-dimethyl-16-oxo-12-oxa-2,5,6,7,15,19,20,23-octazapentacyclo[15.5.2.13,10.04,8.020,24]pentacosa-1(23),3(25),4,7,9,17(24),18,21-octaen-21-yl]-N-methylcarbamate (CID 155114703) is tert-butyl N-[(14R)-6,14-dimethyl-16-oxo-12-oxa-2,5,6,7,15,19,20,23-octazapentacyclo[15.5.2.13,10.04,8.020,24]pentacosa-1(23),3(25),4,7,9,17(24),18,21-octaen-21-yl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[(14R)-6,14-dimethyl-16-oxo-12-oxa-2,5,6,7,15,19,20,23-octazapentacyclo[15.5.2.13,10.04,8.020,24]pentacosa-1(23),3(25),4,7,9,17(24),18,21-octaen-21-yl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[(14R)-6,14-dimethyl-16-oxo-12-oxa-2,5,6,7,15,19,20,23-octazapentacyclo[15.5.2.13,10.04,8.020,24]pentacosa-1(23),3(25),4,7,9,17(24),18,21-octaen-21-yl]-N-methylcarbamate is C[C@@H]1COCc2cc(c3nn(C)nc3c2)Nc2cc(N(C)C(=O)OC(C)(C)C)n3ncc(c3n2)C(=O)N1.
What is the InChIKey of tert-butyl N-[(14R)-6,14-dimethyl-16-oxo-12-oxa-2,5,6,7,15,19,20,23-octazapentacyclo[15.5.2.13,10.04,8.020,24]pentacosa-1(23),3(25),4,7,9,17(24),18,21-octaen-21-yl]-N-methylcarbamate?
The InChIKey is IVSUFTWIZMYSHM-CYBMUJFWSA-N. The full InChI is InChI=1S/C24H29N9O4/c1-13-11-36-12-14-7-16(20-17(8-14)29-32(6)30-20)27-18-9-19(31(5)23(35)37-24(2,3)4)33-21(28-18)15(10-25-33)22(34)26-13/h7-10,13H,11-12H2,1-6H3,(H,26,34)(H,27,28)/t13-/m1/s1.
What are the key properties of tert-butyl N-[(14R)-6,14-dimethyl-16-oxo-12-oxa-2,5,6,7,15,19,20,23-octazapentacyclo[15.5.2.13,10.04,8.020,24]pentacosa-1(23),3(25),4,7,9,17(24),18,21-octaen-21-yl]-N-methylcarbamate?
tert-butyl N-[(14R)-6,14-dimethyl-16-oxo-12-oxa-2,5,6,7,15,19,20,23-octazapentacyclo[15.5.2.13,10.04,8.020,24]pentacosa-1(23),3(25),4,7,9,17(24),18,21-octaen-21-yl]-N-methylcarbamate has a molecular weight of 507.56 g/mol, XLogP of 2.77, 1 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(14R)-6,14-dimethyl-16-oxo-12-oxa-2,5,6,7,15,19,20,23-octazapentacyclo[15.5.2.13,10.04,8.020,24]pentacosa-1(23),3(25),4,7,9,17(24),18,21-octaen-21-yl]-N-methylcarbamate is sourced from PubChem (CID 155114703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).