5,7,11-triamino-N-[(3S,4R)-4-hydroxy-1-prop-2-enoylpyrrolidin-3-yl]-7-(2-methyl-4-propan-2-yloxyphenyl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide

C29H33N5O5S — CID 175143881

IUPAC5,7,11-triamino-N-[(3S,4R)-4-hydroxy-1-prop-2-enoylpyrrolidin-3-yl]-7-(2-methyl-4-propan-2-yloxyphenyl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
SMILESC=CC(=O)N1C[C@@H](O)[C@@H](NC(=O)c2sc3c(N)ccc4c3c2C(N)C(=O)C4(N)c2ccc(OC(C)C)cc2C)C1
InChIInChI=1S/C29H33N5O5S/c1-5-21(36)34-11-19(20(35)12-34)33-28(38)26-23-22-17(8-9-18(30)25(22)40-26)29(32,27(37)24(23)31)16-7-6-15(10-14(16)4)39-13(2)3/h5-10,13,19-20,24,35H,1,11-12,30-32H2,2-4H3,(H,33,38)/t19-,20+,24?,29?/m0/s1
InChIKeyHJCHOKKNMGVOGF-WABKYECFSA-N
MW563.68 g/mol
LogP1.85
Rot. Bonds6

About 5,7,11-triamino-N-[(3S,4R)-4-hydroxy-1-prop-2-enoylpyrrolidin-3-yl]-7-(2-methyl-4-propan-2-yloxyphenyl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide

5,7,11-triamino-N-[(3S,4R)-4-hydroxy-1-prop-2-enoylpyrrolidin-3-yl]-7-(2-methyl-4-propan-2-yloxyphenyl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide (PubChem CID 175143881) has the molecular formula C29H33N5O5S and a molecular weight of 563.68 g/mol. Its IUPAC name is 5,7,11-triamino-N-[(3S,4R)-4-hydroxy-1-prop-2-enoylpyrrolidin-3-yl]-7-(2-methyl-4-propan-2-yloxyphenyl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide.

Molecular Properties

Compound Name5,7,11-triamino-N-[(3S,4R)-4-hydroxy-1-prop-2-enoylpyrrolidin-3-yl]-7-(2-methyl-4-propan-2-yloxyphenyl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
PubChem CID175143881
Molecular FormulaC29H33N5O5S
Molecular Weight563.68 g/mol
Exact Mass563.22
IUPAC Name5,7,11-triamino-N-[(3S,4R)-4-hydroxy-1-prop-2-enoylpyrrolidin-3-yl]-7-(2-methyl-4-propan-2-yloxyphenyl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
SMILESC=CC(=O)N1C[C@@H](O)[C@@H](NC(=O)c2sc3c(N)ccc4c3c2C(N)C(=O)C4(N)c2ccc(OC(C)C)cc2C)C1
InChIInChI=1S/C29H33N5O5S/c1-5-21(36)34-11-19(20(35)12-34)33-28(38)26-23-22-17(8-9-18(30)25(22)40-26)29(32,27(37)24(23)31)16-7-6-15(10-14(16)4)39-13(2)3/h5-10,13,19-20,24,35H,1,11-12,30-32H2,2-4H3,(H,33,38)/t19-,20+,24?,29?/m0/s1
InChIKeyHJCHOKKNMGVOGF-WABKYECFSA-N
XLogP1.85
TPSA174.00 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.68
LogP ≤ 51.85
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5,7,11-triamino-N-[(3S,4R)-4-hydroxy-1-prop-2-enoylpyrrolidin-3-yl]-7-(2-methyl-4-propan-2-yloxyphenyl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?
The IUPAC name of 5,7,11-triamino-N-[(3S,4R)-4-hydroxy-1-prop-2-enoylpyrrolidin-3-yl]-7-(2-methyl-4-propan-2-yloxyphenyl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide (CID 175143881) is 5,7,11-triamino-N-[(3S,4R)-4-hydroxy-1-prop-2-enoylpyrrolidin-3-yl]-7-(2-methyl-4-propan-2-yloxyphenyl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide.
What is the SMILES notation for 5,7,11-triamino-N-[(3S,4R)-4-hydroxy-1-prop-2-enoylpyrrolidin-3-yl]-7-(2-methyl-4-propan-2-yloxyphenyl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?
The canonical SMILES for 5,7,11-triamino-N-[(3S,4R)-4-hydroxy-1-prop-2-enoylpyrrolidin-3-yl]-7-(2-methyl-4-propan-2-yloxyphenyl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide is C=CC(=O)N1C[C@@H](O)[C@@H](NC(=O)c2sc3c(N)ccc4c3c2C(N)C(=O)C4(N)c2ccc(OC(C)C)cc2C)C1.
What is the InChIKey of 5,7,11-triamino-N-[(3S,4R)-4-hydroxy-1-prop-2-enoylpyrrolidin-3-yl]-7-(2-methyl-4-propan-2-yloxyphenyl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?
The InChIKey is HJCHOKKNMGVOGF-WABKYECFSA-N. The full InChI is InChI=1S/C29H33N5O5S/c1-5-21(36)34-11-19(20(35)12-34)33-28(38)26-23-22-17(8-9-18(30)25(22)40-26)29(32,27(37)24(23)31)16-7-6-15(10-14(16)4)39-13(2)3/h5-10,13,19-20,24,35H,1,11-12,30-32H2,2-4H3,(H,33,38)/t19-,20+,24?,29?/m0/s1.
What are the key properties of 5,7,11-triamino-N-[(3S,4R)-4-hydroxy-1-prop-2-enoylpyrrolidin-3-yl]-7-(2-methyl-4-propan-2-yloxyphenyl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?
5,7,11-triamino-N-[(3S,4R)-4-hydroxy-1-prop-2-enoylpyrrolidin-3-yl]-7-(2-methyl-4-propan-2-yloxyphenyl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide has a molecular weight of 563.68 g/mol, XLogP of 1.85, 6 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7,11-triamino-N-[(3S,4R)-4-hydroxy-1-prop-2-enoylpyrrolidin-3-yl]-7-(2-methyl-4-propan-2-yloxyphenyl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide is sourced from PubChem (CID 175143881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).