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

C32H30FN5O4S — CID 175357768

IUPAC5,7,11-triamino-N-[(3S,4S)-4-fluoro-1-prop-2-enoylpyrrolidin-3-yl]-7-(2-methyl-4-phenoxyphenyl)-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](NC(=O)c2sc3c(N)ccc4c3c2C(N)C(=O)C4(N)c2ccc(Oc3ccccc3)cc2C)[C@@H](F)C1
InChIInChI=1S/C32H30FN5O4S/c1-3-24(39)38-14-21(33)23(15-38)37-31(41)29-26-25-20(11-12-22(34)28(25)43-29)32(36,30(40)27(26)35)19-10-9-18(13-16(19)2)42-17-7-5-4-6-8-17/h3-13,21,23,27H,1,14-15,34-36H2,2H3,(H,37,41)/t21-,23-,27?,32?/m0/s1
InChIKeyRRPUVEMKXOSGAR-WANVUGEASA-N
MW599.69 g/mol
LogP3.83
Rot. Bonds6

About 5,7,11-triamino-N-[(3S,4S)-4-fluoro-1-prop-2-enoylpyrrolidin-3-yl]-7-(2-methyl-4-phenoxyphenyl)-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,4S)-4-fluoro-1-prop-2-enoylpyrrolidin-3-yl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide (PubChem CID 175357768) has the molecular formula C32H30FN5O4S and a molecular weight of 599.69 g/mol. Its IUPAC name is 5,7,11-triamino-N-[(3S,4S)-4-fluoro-1-prop-2-enoylpyrrolidin-3-yl]-7-(2-methyl-4-phenoxyphenyl)-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,4S)-4-fluoro-1-prop-2-enoylpyrrolidin-3-yl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
PubChem CID175357768
Molecular FormulaC32H30FN5O4S
Molecular Weight599.69 g/mol
Exact Mass599.20
IUPAC Name5,7,11-triamino-N-[(3S,4S)-4-fluoro-1-prop-2-enoylpyrrolidin-3-yl]-7-(2-methyl-4-phenoxyphenyl)-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](NC(=O)c2sc3c(N)ccc4c3c2C(N)C(=O)C4(N)c2ccc(Oc3ccccc3)cc2C)[C@@H](F)C1
InChIInChI=1S/C32H30FN5O4S/c1-3-24(39)38-14-21(33)23(15-38)37-31(41)29-26-25-20(11-12-22(34)28(25)43-29)32(36,30(40)27(26)35)19-10-9-18(13-16(19)2)42-17-7-5-4-6-8-17/h3-13,21,23,27H,1,14-15,34-36H2,2H3,(H,37,41)/t21-,23-,27?,32?/m0/s1
InChIKeyRRPUVEMKXOSGAR-WANVUGEASA-N
XLogP3.83
TPSA153.77 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500599.69
LogP ≤ 53.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 5,7,11-triamino-N-[(3S,4S)-4-fluoro-1-prop-2-enoylpyrrolidin-3-yl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5,7,11-triamino-N-[(3S,4S)-4-methoxy-1-prop-2-enoylpyrrolidin-3-yl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
CID 175147003
5,7,11-triamino-N-[(3S,4S)-4-hydroxy-1-prop-2-enoylpyrrolidin-3-yl]-6-oxo-7-(4-phenoxyphenyl)-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
CID 175139598
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
5,7,11-triamino-N-[(1S,2S)-2-hydroxycyclopentyl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
CID 175138833
5,7,11-triamino-N-[(1R,2R)-2-aminocyclohexyl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
CID 175134962
5,7,11-triamino-N-(2-hydroxycyclohexyl)-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
CID 175140330
5,7,11-triamino-N-[(3R,5S)-5-fluoro-1-methylpiperidin-3-yl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
CID 175139407
5,7,11-triamino-7-(2-methyl-4-phenoxyphenyl)-6-oxo-N-[(1R,3R)-3-(prop-2-enoylamino)cyclopentyl]-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
CID 175149255
5,7,11-triamino-6-oxo-7-[4-phenoxy-2-(trifluoromethyl)phenyl]-N-(1-prop-2-enoylpyrrolidin-3-yl)-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
CID 175146997
5,7,11-triamino-7-(2-chloro-4-phenoxyphenyl)-6-oxo-N-(1-prop-2-enoylpyrrolidin-3-yl)-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
CID 175131538
5,7,11-triamino-N-(1-azabicyclo[2.2.2]octan-2-yl)-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
CID 175145967
N-[(3R)-1-[(5R,7R)-5,7,11-triamino-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carbonyl]pyrrolidin-3-yl]prop-2-enamide
CID 175138047

Frequently Asked Questions

What is the IUPAC name of 5,7,11-triamino-N-[(3S,4S)-4-fluoro-1-prop-2-enoylpyrrolidin-3-yl]-7-(2-methyl-4-phenoxyphenyl)-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,4S)-4-fluoro-1-prop-2-enoylpyrrolidin-3-yl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide (CID 175357768) is 5,7,11-triamino-N-[(3S,4S)-4-fluoro-1-prop-2-enoylpyrrolidin-3-yl]-7-(2-methyl-4-phenoxyphenyl)-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,4S)-4-fluoro-1-prop-2-enoylpyrrolidin-3-yl]-7-(2-methyl-4-phenoxyphenyl)-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,4S)-4-fluoro-1-prop-2-enoylpyrrolidin-3-yl]-7-(2-methyl-4-phenoxyphenyl)-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](NC(=O)c2sc3c(N)ccc4c3c2C(N)C(=O)C4(N)c2ccc(Oc3ccccc3)cc2C)[C@@H](F)C1.
What is the InChIKey of 5,7,11-triamino-N-[(3S,4S)-4-fluoro-1-prop-2-enoylpyrrolidin-3-yl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?
The InChIKey is RRPUVEMKXOSGAR-WANVUGEASA-N. The full InChI is InChI=1S/C32H30FN5O4S/c1-3-24(39)38-14-21(33)23(15-38)37-31(41)29-26-25-20(11-12-22(34)28(25)43-29)32(36,30(40)27(26)35)19-10-9-18(13-16(19)2)42-17-7-5-4-6-8-17/h3-13,21,23,27H,1,14-15,34-36H2,2H3,(H,37,41)/t21-,23-,27?,32?/m0/s1.
What are the key properties of 5,7,11-triamino-N-[(3S,4S)-4-fluoro-1-prop-2-enoylpyrrolidin-3-yl]-7-(2-methyl-4-phenoxyphenyl)-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,4S)-4-fluoro-1-prop-2-enoylpyrrolidin-3-yl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide has a molecular weight of 599.69 g/mol, XLogP of 3.83, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7,11-triamino-N-[(3S,4S)-4-fluoro-1-prop-2-enoylpyrrolidin-3-yl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide is sourced from PubChem (CID 175357768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).