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

C25H33N9O3S — CID 169191285

IUPACtert-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
SMILESC[C@@H]1CSCc2cc(c3nnn(C)c3c2)NC2(C)C=C(N(C)C(=O)OC(C)(C)C)c3ncc(n3N2)C(=O)N1
InChIInChI=1S/C25H33N9O3S/c1-14-12-38-13-15-8-16(20-17(9-15)33(7)31-29-20)28-25(5)10-18(32(6)23(36)37-24(2,3)4)21-26-11-19(22(35)27-14)34(21)30-25/h8-11,14,28,30H,12-13H2,1-7H3,(H,27,35)/t14-,25?/m1/s1
InChIKeyGIIRZEOSPBOZQQ-SUUGVPPDSA-N
MW539.67 g/mol
LogP3.12
Rot. Bonds1

About 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

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 (PubChem CID 169191285) has the molecular formula C25H33N9O3S and a molecular weight of 539.67 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID169191285
Molecular FormulaC25H33N9O3S
Molecular Weight539.67 g/mol
Exact Mass539.24
IUPAC Nametert-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
SMILESC[C@@H]1CSCc2cc(c3nnn(C)c3c2)NC2(C)C=C(N(C)C(=O)OC(C)(C)C)c3ncc(n3N2)C(=O)N1
InChIInChI=1S/C25H33N9O3S/c1-14-12-38-13-15-8-16(20-17(9-15)33(7)31-29-20)28-25(5)10-18(32(6)23(36)37-24(2,3)4)21-26-11-19(22(35)27-14)34(21)30-25/h8-11,14,28,30H,12-13H2,1-7H3,(H,27,35)/t14-,25?/m1/s1
InChIKeyGIIRZEOSPBOZQQ-SUUGVPPDSA-N
XLogP3.12
TPSA131.23 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds1
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.67
LogP ≤ 53.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@@H]1CSCc2cc(c3nnn(C)c3c2)NC2(C)C=C(N(C)C(=O)OC(C)(C)C)c3ncc(n3N2)C(=O)N1.
What is the InChIKey of 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?
The InChIKey is GIIRZEOSPBOZQQ-SUUGVPPDSA-N. The full InChI is InChI=1S/C25H33N9O3S/c1-14-12-38-13-15-8-16(20-17(9-15)33(7)31-29-20)28-25(5)10-18(32(6)23(36)37-24(2,3)4)21-26-11-19(22(35)27-14)34(21)30-25/h8-11,14,28,30H,12-13H2,1-7H3,(H,27,35)/t14-,25?/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 539.67 g/mol, XLogP of 3.12, 1 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 169191285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).