[[4-[(11S)-12-(4-bromo-3-methylbenzoyl)-5-(cyclopropylmethyl)-11-methyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]benzoyl]-methylamino]methyl (2S)-2,3-dimethylbutanoate

C37H42BrN5O5 — CID 164962968

IUPAC[[4-[(11S)-12-(4-bromo-3-methylbenzoyl)-5-(cyclopropylmethyl)-11-methyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]benzoyl]-methylamino]methyl (2S)-2,3-dimethylbutanoate
SMILESCc1cc(C(=O)N2Cc3c(c(=O)n(-c4ccc(C(=O)N(C)COC(=O)[C@@H](C)C(C)C)cc4)c4c(CC5CC5)cnn34)C[C@@H]2C)ccc1Br
InChIInChI=1S/C37H42BrN5O5/c1-21(2)24(5)37(47)48-20-40(6)34(44)26-9-12-29(13-10-26)42-33-28(17-25-7-8-25)18-39-43(33)32-19-41(23(4)16-30(32)36(42)46)35(45)27-11-14-31(38)22(3)15-27/h9-15,18,21,23-25H,7-8,16-17,19-20H2,1-6H3/t23-,24-/m0/s1
InChIKeyQXNPUKCGRYOHFK-ZEQRLZLVSA-N
MW716.68 g/mol
LogP5.96
Rot. Bonds9

About [[4-[(11S)-12-(4-bromo-3-methylbenzoyl)-5-(cyclopropylmethyl)-11-methyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]benzoyl]-methylamino]methyl (2S)-2,3-dimethylbutanoate

[[4-[(11S)-12-(4-bromo-3-methylbenzoyl)-5-(cyclopropylmethyl)-11-methyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]benzoyl]-methylamino]methyl (2S)-2,3-dimethylbutanoate (PubChem CID 164962968) has the molecular formula C37H42BrN5O5 and a molecular weight of 716.68 g/mol. Its IUPAC name is [[4-[(11S)-12-(4-bromo-3-methylbenzoyl)-5-(cyclopropylmethyl)-11-methyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]benzoyl]-methylamino]methyl (2S)-2,3-dimethylbutanoate.

Molecular Properties

Compound Name[[4-[(11S)-12-(4-bromo-3-methylbenzoyl)-5-(cyclopropylmethyl)-11-methyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]benzoyl]-methylamino]methyl (2S)-2,3-dimethylbutanoate
PubChem CID164962968
Molecular FormulaC37H42BrN5O5
Molecular Weight716.68 g/mol
Exact Mass715.24
IUPAC Name[[4-[(11S)-12-(4-bromo-3-methylbenzoyl)-5-(cyclopropylmethyl)-11-methyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]benzoyl]-methylamino]methyl (2S)-2,3-dimethylbutanoate
SMILESCc1cc(C(=O)N2Cc3c(c(=O)n(-c4ccc(C(=O)N(C)COC(=O)[C@@H](C)C(C)C)cc4)c4c(CC5CC5)cnn34)C[C@@H]2C)ccc1Br
InChIInChI=1S/C37H42BrN5O5/c1-21(2)24(5)37(47)48-20-40(6)34(44)26-9-12-29(13-10-26)42-33-28(17-25-7-8-25)18-39-43(33)32-19-41(23(4)16-30(32)36(42)46)35(45)27-11-14-31(38)22(3)15-27/h9-15,18,21,23-25H,7-8,16-17,19-20H2,1-6H3/t23-,24-/m0/s1
InChIKeyQXNPUKCGRYOHFK-ZEQRLZLVSA-N
XLogP5.96
TPSA106.22 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500716.68
LogP ≤ 55.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze [[4-[(11S)-12-(4-bromo-3-methylbenzoyl)-5-(cyclopropylmethyl)-11-methyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]benzoyl]-methylamino]methyl (2S)-2,3-dimethylbutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [[4-[(11S)-12-(4-bromo-3-methylbenzoyl)-5-(cyclopropylmethyl)-11-methyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]benzoyl]-methylamino]methyl (2S)-2,3-dimethylbutanoate?
The IUPAC name of [[4-[(11S)-12-(4-bromo-3-methylbenzoyl)-5-(cyclopropylmethyl)-11-methyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]benzoyl]-methylamino]methyl (2S)-2,3-dimethylbutanoate (CID 164962968) is [[4-[(11S)-12-(4-bromo-3-methylbenzoyl)-5-(cyclopropylmethyl)-11-methyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]benzoyl]-methylamino]methyl (2S)-2,3-dimethylbutanoate.
What is the SMILES notation for [[4-[(11S)-12-(4-bromo-3-methylbenzoyl)-5-(cyclopropylmethyl)-11-methyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]benzoyl]-methylamino]methyl (2S)-2,3-dimethylbutanoate?
The canonical SMILES for [[4-[(11S)-12-(4-bromo-3-methylbenzoyl)-5-(cyclopropylmethyl)-11-methyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]benzoyl]-methylamino]methyl (2S)-2,3-dimethylbutanoate is Cc1cc(C(=O)N2Cc3c(c(=O)n(-c4ccc(C(=O)N(C)COC(=O)[C@@H](C)C(C)C)cc4)c4c(CC5CC5)cnn34)C[C@@H]2C)ccc1Br.
What is the InChIKey of [[4-[(11S)-12-(4-bromo-3-methylbenzoyl)-5-(cyclopropylmethyl)-11-methyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]benzoyl]-methylamino]methyl (2S)-2,3-dimethylbutanoate?
The InChIKey is QXNPUKCGRYOHFK-ZEQRLZLVSA-N. The full InChI is InChI=1S/C37H42BrN5O5/c1-21(2)24(5)37(47)48-20-40(6)34(44)26-9-12-29(13-10-26)42-33-28(17-25-7-8-25)18-39-43(33)32-19-41(23(4)16-30(32)36(42)46)35(45)27-11-14-31(38)22(3)15-27/h9-15,18,21,23-25H,7-8,16-17,19-20H2,1-6H3/t23-,24-/m0/s1.
What are the key properties of [[4-[(11S)-12-(4-bromo-3-methylbenzoyl)-5-(cyclopropylmethyl)-11-methyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]benzoyl]-methylamino]methyl (2S)-2,3-dimethylbutanoate?
[[4-[(11S)-12-(4-bromo-3-methylbenzoyl)-5-(cyclopropylmethyl)-11-methyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]benzoyl]-methylamino]methyl (2S)-2,3-dimethylbutanoate has a molecular weight of 716.68 g/mol, XLogP of 5.96, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [[4-[(11S)-12-(4-bromo-3-methylbenzoyl)-5-(cyclopropylmethyl)-11-methyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]benzoyl]-methylamino]methyl (2S)-2,3-dimethylbutanoate is sourced from PubChem (CID 164962968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).