methyl 2-[[2-[(13S)-13-tert-butyl-4-oxo-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,7,11(16)-tetraen-5-yl]acetyl]amino]benzoate

C25H27N5O4S — CID 51661816

IUPACmethyl 2-[[2-[(13S)-13-tert-butyl-4-oxo-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,7,11(16)-tetraen-5-yl]acetyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)Cn1c(=O)nc2c3c4c(sc3ncn21)C[C@@H](C(C)(C)C)CC4
InChIInChI=1S/C25H27N5O4S/c1-25(2,3)14-9-10-16-18(11-14)35-22-20(16)21-28-24(33)29(30(21)13-26-22)12-19(31)27-17-8-6-5-7-15(17)23(32)34-4/h5-8,13-14H,9-12H2,1-4H3,(H,27,31)/t14-/m0/s1
InChIKeyIXAMQFFPKCLEAR-AWEZNQCLSA-N
MW493.59 g/mol
LogP3.68
Rot. Bonds4

About methyl 2-[[2-[(13S)-13-tert-butyl-4-oxo-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,7,11(16)-tetraen-5-yl]acetyl]amino]benzoate

methyl 2-[[2-[(13S)-13-tert-butyl-4-oxo-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,7,11(16)-tetraen-5-yl]acetyl]amino]benzoate (PubChem CID 51661816) has the molecular formula C25H27N5O4S and a molecular weight of 493.59 g/mol. Its IUPAC name is methyl 2-[[2-[(13S)-13-tert-butyl-4-oxo-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,7,11(16)-tetraen-5-yl]acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[2-[(13S)-13-tert-butyl-4-oxo-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,7,11(16)-tetraen-5-yl]acetyl]amino]benzoate
PubChem CID51661816
Molecular FormulaC25H27N5O4S
Molecular Weight493.59 g/mol
Exact Mass493.18
IUPAC Namemethyl 2-[[2-[(13S)-13-tert-butyl-4-oxo-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,7,11(16)-tetraen-5-yl]acetyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)Cn1c(=O)nc2c3c4c(sc3ncn21)C[C@@H](C(C)(C)C)CC4
InChIInChI=1S/C25H27N5O4S/c1-25(2,3)14-9-10-16-18(11-14)35-22-20(16)21-28-24(33)29(30(21)13-26-22)12-19(31)27-17-8-6-5-7-15(17)23(32)34-4/h5-8,13-14H,9-12H2,1-4H3,(H,27,31)/t14-/m0/s1
InChIKeyIXAMQFFPKCLEAR-AWEZNQCLSA-N
XLogP3.68
TPSA107.59 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.59
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze methyl 2-[[2-[(13S)-13-tert-butyl-4-oxo-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,7,11(16)-tetraen-5-yl]acetyl]amino]benzoate with MolForge

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Launch Full Analysis

Related Compounds

2-[(13R)-13-methyl-4-oxo-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,7,11(16)-tetraen-5-yl]-N-(4-propan-2-ylphenyl)acetamide
CID 95092384
methyl 3-[[2-(7-tert-butyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetyl]amino]benzoate
CID 44640361
2-(13-tert-butyl-5-oxo-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,7,11(16)-tetraen-4-yl)-N-phenylacetamide
CID 175667122
methyl 2-[[6-tert-butyl-2-[(2-phenylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]benzoate
CID 3528104
2-[(13-tert-butyl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-yl)sulfanyl]-N-(2-ethoxyphenyl)acetamide
CID 3193234
2-[(13-tert-butyl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-yl)sulfanyl]-N-(2-phenylphenyl)acetamide
CID 3193232
methyl 3-[(7-tert-butyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)methyl]benzoate
CID 44638645
methyl 2-[[6-tert-butyl-2-[[2-(4-methoxyphenyl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]benzoate
CID 3739085
2-(7-tert-butyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)-N-(2,5-dichlorophenyl)acetamide
CID 5113416
2-(7-tert-butyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)-N-(4-tert-butylphenyl)acetamide
CID 44644565
2-(4-oxo-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,7,11(16)-tetraen-5-yl)-N-(4-propan-2-ylphenyl)acetamide
CID 50835617
2-(7-tert-butyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)-N-(4-fluorophenyl)acetamide
CID 44636341

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[(13S)-13-tert-butyl-4-oxo-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,7,11(16)-tetraen-5-yl]acetyl]amino]benzoate?
The IUPAC name of methyl 2-[[2-[(13S)-13-tert-butyl-4-oxo-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,7,11(16)-tetraen-5-yl]acetyl]amino]benzoate (CID 51661816) is methyl 2-[[2-[(13S)-13-tert-butyl-4-oxo-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,7,11(16)-tetraen-5-yl]acetyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[2-[(13S)-13-tert-butyl-4-oxo-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,7,11(16)-tetraen-5-yl]acetyl]amino]benzoate?
The canonical SMILES for methyl 2-[[2-[(13S)-13-tert-butyl-4-oxo-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,7,11(16)-tetraen-5-yl]acetyl]amino]benzoate is COC(=O)c1ccccc1NC(=O)Cn1c(=O)nc2c3c4c(sc3ncn21)C[C@@H](C(C)(C)C)CC4.
What is the InChIKey of methyl 2-[[2-[(13S)-13-tert-butyl-4-oxo-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,7,11(16)-tetraen-5-yl]acetyl]amino]benzoate?
The InChIKey is IXAMQFFPKCLEAR-AWEZNQCLSA-N. The full InChI is InChI=1S/C25H27N5O4S/c1-25(2,3)14-9-10-16-18(11-14)35-22-20(16)21-28-24(33)29(30(21)13-26-22)12-19(31)27-17-8-6-5-7-15(17)23(32)34-4/h5-8,13-14H,9-12H2,1-4H3,(H,27,31)/t14-/m0/s1.
What are the key properties of methyl 2-[[2-[(13S)-13-tert-butyl-4-oxo-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,7,11(16)-tetraen-5-yl]acetyl]amino]benzoate?
methyl 2-[[2-[(13S)-13-tert-butyl-4-oxo-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,7,11(16)-tetraen-5-yl]acetyl]amino]benzoate has a molecular weight of 493.59 g/mol, XLogP of 3.68, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[(13S)-13-tert-butyl-4-oxo-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,7,11(16)-tetraen-5-yl]acetyl]amino]benzoate is sourced from PubChem (CID 51661816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).