tert-butyl N-[(14R)-7,14-dimethyl-12,16-dioxo-12λ4-thia-2,5,6,7,15,19,23,24-octazapentacyclo[15.5.2.13,10.04,8.020,24]pentacosa-1(23),3,5,8,10(25),17,19,21-octaen-21-yl]-N-methylcarbamate

C24H29N9O4S — CID 169191250

IUPACtert-butyl N-[(14R)-7,14-dimethyl-12,16-dioxo-12λ4-thia-2,5,6,7,15,19,23,24-octazapentacyclo[15.5.2.13,10.04,8.020,24]pentacosa-1(23),3,5,8,10(25),17,19,21-octaen-21-yl]-N-methylcarbamate
SMILESC[C@@H]1CS(=O)Cc2cc(c3nnn(C)c3c2)Nc2cc(N(C)C(=O)OC(C)(C)C)c3ncc(n3n2)C(=O)N1
InChIInChI=1S/C24H29N9O4S/c1-13-11-38(36)12-14-7-15(20-16(8-14)32(6)30-28-20)27-19-9-17(31(5)23(35)37-24(2,3)4)21-25-10-18(22(34)26-13)33(21)29-19/h7-10,13H,11-12H2,1-6H3,(H,26,34)(H,27,29)/t13-,38?/m1/s1
InChIKeySIKGEKUGJBGDCX-JSTBPVNKSA-N
MW539.62 g/mol
LogP2.51
Rot. Bonds1

About tert-butyl N-[(14R)-7,14-dimethyl-12,16-dioxo-12λ4-thia-2,5,6,7,15,19,23,24-octazapentacyclo[15.5.2.13,10.04,8.020,24]pentacosa-1(23),3,5,8,10(25),17,19,21-octaen-21-yl]-N-methylcarbamate

tert-butyl N-[(14R)-7,14-dimethyl-12,16-dioxo-12λ4-thia-2,5,6,7,15,19,23,24-octazapentacyclo[15.5.2.13,10.04,8.020,24]pentacosa-1(23),3,5,8,10(25),17,19,21-octaen-21-yl]-N-methylcarbamate (PubChem CID 169191250) has the molecular formula C24H29N9O4S and a molecular weight of 539.62 g/mol. Its IUPAC name is tert-butyl N-[(14R)-7,14-dimethyl-12,16-dioxo-12λ4-thia-2,5,6,7,15,19,23,24-octazapentacyclo[15.5.2.13,10.04,8.020,24]pentacosa-1(23),3,5,8,10(25),17,19,21-octaen-21-yl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[(14R)-7,14-dimethyl-12,16-dioxo-12λ4-thia-2,5,6,7,15,19,23,24-octazapentacyclo[15.5.2.13,10.04,8.020,24]pentacosa-1(23),3,5,8,10(25),17,19,21-octaen-21-yl]-N-methylcarbamate
PubChem CID169191250
Molecular FormulaC24H29N9O4S
Molecular Weight539.62 g/mol
Exact Mass539.21
IUPAC Nametert-butyl N-[(14R)-7,14-dimethyl-12,16-dioxo-12λ4-thia-2,5,6,7,15,19,23,24-octazapentacyclo[15.5.2.13,10.04,8.020,24]pentacosa-1(23),3,5,8,10(25),17,19,21-octaen-21-yl]-N-methylcarbamate
SMILESC[C@@H]1CS(=O)Cc2cc(c3nnn(C)c3c2)Nc2cc(N(C)C(=O)OC(C)(C)C)c3ncc(n3n2)C(=O)N1
InChIInChI=1S/C24H29N9O4S/c1-13-11-38(36)12-14-7-15(20-16(8-14)32(6)30-28-20)27-19-9-17(31(5)23(35)37-24(2,3)4)21-25-10-18(22(34)26-13)33(21)29-19/h7-10,13H,11-12H2,1-6H3,(H,26,34)(H,27,29)/t13-,38?/m1/s1
InChIKeySIKGEKUGJBGDCX-JSTBPVNKSA-N
XLogP2.51
TPSA148.64 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds1
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.62
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_6_tetrazine(18)', 'substructure': 'N/A'}

Analyze tert-butyl N-[(14R)-7,14-dimethyl-12,16-dioxo-12λ4-thia-2,5,6,7,15,19,23,24-octazapentacyclo[15.5.2.13,10.04,8.020,24]pentacosa-1(23),3,5,8,10(25),17,19,21-octaen-21-yl]-N-methylcarbamate with MolForge

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Related Compounds

tert-butyl N-[(14R)-14-(hydroxymethyl)-7-methyl-16-oxo-12-oxa-2,5,6,7,15,19,23,24-octazapentacyclo[15.5.2.13,10.04,8.020,24]pentacosa-1(23),3,5,8,10(25),17,19,21-octaen-21-yl]-N-methylcarbamate
CID 176808028
tert-butyl N-methyl-N-(14-methyl-16-oxo-12-oxa-2,6,8,15,19,23,24-heptazapentacyclo[15.5.2.13,10.05,9.020,24]pentacosa-1(23),3(25),4,7,9,17,19,21-octaen-21-yl)carbamate
CID 169191414
tert-butyl N-[(14R)-7,14-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),3,5,8,10(25),17(24),18,21-octaen-21-yl]-N-methylcarbamate;(14R)-7,14-dimethyl-21-(methylamino)-12-oxa-2,5,6,7,15,19,20,23-octazapentacyclo[15.5.2.13,10.04,8.020,24]pentacosa-1(23),3,5,8,10(25),17(24),18,21-octaen-16-one
CID 164959080
tert-butyl N-methyl-N-[(14R)-14-methyl-16-oxo-6-(2-trimethylsilylethoxymethyl)-12-oxa-2,6,7,15,19,23,24-heptazapentacyclo[15.5.2.13,10.05,9.020,24]pentacosa-1(23),3(25),4,7,9,17,19,21-octaen-21-yl]carbamate
CID 176808029
tert-butyl N-methyl-N-[(14R)-1,7,14-trimethyl-16-oxo-12-thia-2,5,6,7,15,19,23,24-octazapentacyclo[15.5.2.13,10.04,8.020,24]pentacosa-3,5,8,10(25),17,19,21-heptaen-21-yl]carbamate
CID 169191285
(15R)-7,15-dimethyl-22-(methylamino)-12-oxa-2,5,6,7,16,20,21,24-octazapentacyclo[16.5.2.13,10.04,8.021,25]hexacosa-1(24),3,5,8,10(26),18(25),19,22-octaen-17-one
CID 169191260
tert-butyl N-[(11R)-5-fluoro-4-methoxy-11-methyl-13-oxo-9-oxa-2,12,16,17,20-pentazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3,5,7(22),14(21),15,18-heptaen-18-yl]-N-methylcarbamate
CID 155114825
tert-butyl N-(1,6-dimethylimidazo[4,5-c]pyridin-4-yl)-N-methylcarbamate
CID 143229967
tert-butyl N-[6-chloro-3-[[(2S)-2-methoxycyclobutylidene]carbamoyl]imidazo[1,2-b]pyridazin-8-yl]-N-methylcarbamate
CID 155007678
4-ethyl-6-fluoro-11-methyl-18-(methylamino)-9-oxa-2,12,16,20,21-pentazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3,5,7(22),14,16,18-heptaen-13-one
CID 164983869
4-methanimidoyl-11-methyl-5,18-bis(methylamino)-9-oxa-2,12,16,20,21-pentazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3,5,7(22),14,16,18-heptaen-13-one
CID 169191217
7,14,14-trimethyl-21-(methylamino)-12-oxa-2,5,6,7,15,19,20,23-octazapentacyclo[15.5.2.13,10.04,8.020,24]pentacosa-1(23),3,5,8,10(25),17(24),18,21-octaen-16-one
CID 169191528

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(14R)-7,14-dimethyl-12,16-dioxo-12λ4-thia-2,5,6,7,15,19,23,24-octazapentacyclo[15.5.2.13,10.04,8.020,24]pentacosa-1(23),3,5,8,10(25),17,19,21-octaen-21-yl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[(14R)-7,14-dimethyl-12,16-dioxo-12λ4-thia-2,5,6,7,15,19,23,24-octazapentacyclo[15.5.2.13,10.04,8.020,24]pentacosa-1(23),3,5,8,10(25),17,19,21-octaen-21-yl]-N-methylcarbamate (CID 169191250) is tert-butyl N-[(14R)-7,14-dimethyl-12,16-dioxo-12λ4-thia-2,5,6,7,15,19,23,24-octazapentacyclo[15.5.2.13,10.04,8.020,24]pentacosa-1(23),3,5,8,10(25),17,19,21-octaen-21-yl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[(14R)-7,14-dimethyl-12,16-dioxo-12λ4-thia-2,5,6,7,15,19,23,24-octazapentacyclo[15.5.2.13,10.04,8.020,24]pentacosa-1(23),3,5,8,10(25),17,19,21-octaen-21-yl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[(14R)-7,14-dimethyl-12,16-dioxo-12λ4-thia-2,5,6,7,15,19,23,24-octazapentacyclo[15.5.2.13,10.04,8.020,24]pentacosa-1(23),3,5,8,10(25),17,19,21-octaen-21-yl]-N-methylcarbamate is C[C@@H]1CS(=O)Cc2cc(c3nnn(C)c3c2)Nc2cc(N(C)C(=O)OC(C)(C)C)c3ncc(n3n2)C(=O)N1.
What is the InChIKey of tert-butyl N-[(14R)-7,14-dimethyl-12,16-dioxo-12λ4-thia-2,5,6,7,15,19,23,24-octazapentacyclo[15.5.2.13,10.04,8.020,24]pentacosa-1(23),3,5,8,10(25),17,19,21-octaen-21-yl]-N-methylcarbamate?
The InChIKey is SIKGEKUGJBGDCX-JSTBPVNKSA-N. The full InChI is InChI=1S/C24H29N9O4S/c1-13-11-38(36)12-14-7-15(20-16(8-14)32(6)30-28-20)27-19-9-17(31(5)23(35)37-24(2,3)4)21-25-10-18(22(34)26-13)33(21)29-19/h7-10,13H,11-12H2,1-6H3,(H,26,34)(H,27,29)/t13-,38?/m1/s1.
What are the key properties of tert-butyl N-[(14R)-7,14-dimethyl-12,16-dioxo-12λ4-thia-2,5,6,7,15,19,23,24-octazapentacyclo[15.5.2.13,10.04,8.020,24]pentacosa-1(23),3,5,8,10(25),17,19,21-octaen-21-yl]-N-methylcarbamate?
tert-butyl N-[(14R)-7,14-dimethyl-12,16-dioxo-12λ4-thia-2,5,6,7,15,19,23,24-octazapentacyclo[15.5.2.13,10.04,8.020,24]pentacosa-1(23),3,5,8,10(25),17,19,21-octaen-21-yl]-N-methylcarbamate has a molecular weight of 539.62 g/mol, XLogP of 2.51, 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)-7,14-dimethyl-12,16-dioxo-12λ4-thia-2,5,6,7,15,19,23,24-octazapentacyclo[15.5.2.13,10.04,8.020,24]pentacosa-1(23),3,5,8,10(25),17,19,21-octaen-21-yl]-N-methylcarbamate is sourced from PubChem (CID 169191250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).