(2S)-3-[4-(7-amino-1,3-dioxo-4H-isoquinolin-2-yl)phenyl]-2-[(3-sulfonylindole-2-carbonyl)amino]propanoic acid

C27H20N4O7S — CID 163683137

IUPAC(2S)-3-[4-(7-amino-1,3-dioxo-4H-isoquinolin-2-yl)phenyl]-2-[(3-sulfonylindole-2-carbonyl)amino]propanoic acid
SMILESNc1ccc2c(c1)C(=O)N(c1ccc(C[C@H](NC(=O)C3=Nc4ccccc4C3=S(=O)=O)C(=O)O)cc1)C(=O)C2
InChIInChI=1S/C27H20N4O7S/c28-16-8-7-15-12-22(32)31(26(34)19(15)13-16)17-9-5-14(6-10-17)11-21(27(35)36)30-25(33)23-24(39(37)38)18-3-1-2-4-20(18)29-23/h1-10,13,21H,11-12,28H2,(H,30,33)(H,35,36)/t21-/m0/s1
InChIKeyMPMKSXIBHBQAJG-NRFANRHFSA-N
MW544.55 g/mol
LogP1.30
Rot. Bonds6

About (2S)-3-[4-(7-amino-1,3-dioxo-4H-isoquinolin-2-yl)phenyl]-2-[(3-sulfonylindole-2-carbonyl)amino]propanoic acid

(2S)-3-[4-(7-amino-1,3-dioxo-4H-isoquinolin-2-yl)phenyl]-2-[(3-sulfonylindole-2-carbonyl)amino]propanoic acid (PubChem CID 163683137) has the molecular formula C27H20N4O7S and a molecular weight of 544.55 g/mol. Its IUPAC name is (2S)-3-[4-(7-amino-1,3-dioxo-4H-isoquinolin-2-yl)phenyl]-2-[(3-sulfonylindole-2-carbonyl)amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-[4-(7-amino-1,3-dioxo-4H-isoquinolin-2-yl)phenyl]-2-[(3-sulfonylindole-2-carbonyl)amino]propanoic acid
PubChem CID163683137
Molecular FormulaC27H20N4O7S
Molecular Weight544.55 g/mol
Exact Mass544.11
IUPAC Name(2S)-3-[4-(7-amino-1,3-dioxo-4H-isoquinolin-2-yl)phenyl]-2-[(3-sulfonylindole-2-carbonyl)amino]propanoic acid
SMILESNc1ccc2c(c1)C(=O)N(c1ccc(C[C@H](NC(=O)C3=Nc4ccccc4C3=S(=O)=O)C(=O)O)cc1)C(=O)C2
InChIInChI=1S/C27H20N4O7S/c28-16-8-7-15-12-22(32)31(26(34)19(15)13-16)17-9-5-14(6-10-17)11-21(27(35)36)30-25(33)23-24(39(37)38)18-3-1-2-4-20(18)29-23/h1-10,13,21H,11-12,28H2,(H,30,33)(H,35,36)/t21-/m0/s1
InChIKeyMPMKSXIBHBQAJG-NRFANRHFSA-N
XLogP1.30
TPSA176.30 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.55
LogP ≤ 51.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[7-(dimethylamino)-1,3-dioxo-4H-isoquinolin-2-yl]phenyl]propanoate
CID 58567436
3-[4-(8-amino-8-imino-2-oxooctyl)phenyl]-2-[[3-[methylidene(oxo)-λ6-sulfanylidene]indole-2-carbonyl]amino]propanoic acid
CID 163501643
(2R)-2-acetamido-3-(9H-fluoren-3-yl)propanoic acid
CID 125463442
3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]-2-[(3-sulfinylindole-2-carbonyl)amino]propanoic acid
CID 170271431
2-[(9-oxofluorene-4-carbonyl)amino]-3-phenylpropanoic acid
CID 4908821
(2R)-2-(5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonylamino)-3-phenylpropanoic acid
CID 119367305
(2S)-2-benzamido-3-[4-(2-carboxyethyl)phenyl]propanoic acid
CID 70138871
(2R)-2-benzamido-3-(4-hydroxyphenyl)propanoic acid
CID 784806
(2S)-2-[(4-aminobenzoyl)amino]-3-(4-hydroxyphenyl)propanoic acid
CID 12804970
2-benzamido-3-pyridin-4-ylpropanoic acid
CID 19602413
2-[(4-oxo-4-phenylbutanoyl)amino]-3-phenylpropanoic acid
CID 13294988
2-benzamido-3-[4-(dimethylamino)phenyl]propanoic acid
CID 54792366

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[4-(7-amino-1,3-dioxo-4H-isoquinolin-2-yl)phenyl]-2-[(3-sulfonylindole-2-carbonyl)amino]propanoic acid?
The IUPAC name of (2S)-3-[4-(7-amino-1,3-dioxo-4H-isoquinolin-2-yl)phenyl]-2-[(3-sulfonylindole-2-carbonyl)amino]propanoic acid (CID 163683137) is (2S)-3-[4-(7-amino-1,3-dioxo-4H-isoquinolin-2-yl)phenyl]-2-[(3-sulfonylindole-2-carbonyl)amino]propanoic acid.
What is the SMILES notation for (2S)-3-[4-(7-amino-1,3-dioxo-4H-isoquinolin-2-yl)phenyl]-2-[(3-sulfonylindole-2-carbonyl)amino]propanoic acid?
The canonical SMILES for (2S)-3-[4-(7-amino-1,3-dioxo-4H-isoquinolin-2-yl)phenyl]-2-[(3-sulfonylindole-2-carbonyl)amino]propanoic acid is Nc1ccc2c(c1)C(=O)N(c1ccc(C[C@H](NC(=O)C3=Nc4ccccc4C3=S(=O)=O)C(=O)O)cc1)C(=O)C2.
What is the InChIKey of (2S)-3-[4-(7-amino-1,3-dioxo-4H-isoquinolin-2-yl)phenyl]-2-[(3-sulfonylindole-2-carbonyl)amino]propanoic acid?
The InChIKey is MPMKSXIBHBQAJG-NRFANRHFSA-N. The full InChI is InChI=1S/C27H20N4O7S/c28-16-8-7-15-12-22(32)31(26(34)19(15)13-16)17-9-5-14(6-10-17)11-21(27(35)36)30-25(33)23-24(39(37)38)18-3-1-2-4-20(18)29-23/h1-10,13,21H,11-12,28H2,(H,30,33)(H,35,36)/t21-/m0/s1.
What are the key properties of (2S)-3-[4-(7-amino-1,3-dioxo-4H-isoquinolin-2-yl)phenyl]-2-[(3-sulfonylindole-2-carbonyl)amino]propanoic acid?
(2S)-3-[4-(7-amino-1,3-dioxo-4H-isoquinolin-2-yl)phenyl]-2-[(3-sulfonylindole-2-carbonyl)amino]propanoic acid has a molecular weight of 544.55 g/mol, XLogP of 1.30, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[4-(7-amino-1,3-dioxo-4H-isoquinolin-2-yl)phenyl]-2-[(3-sulfonylindole-2-carbonyl)amino]propanoic acid is sourced from PubChem (CID 163683137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).