(2S)-2-[[(2R,4R,5S)-4-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-5-phosphonopyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid

C28H28N3O8P — CID 11497982

IUPAC(2S)-2-[[(2R,4R,5S)-4-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-5-phosphonopyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid
SMILESO=C(O)[C@H](Cc1ccccc1)NC(=O)[C@H]1C[C@@H](CCN2C(=O)c3cccc4cccc(c34)C2=O)[C@H](P(=O)(O)O)N1
InChIInChI=1S/C28H28N3O8P/c32-24(29-22(28(35)36)14-16-6-2-1-3-7-16)21-15-18(25(30-21)40(37,38)39)12-13-31-26(33)19-10-4-8-17-9-5-11-20(23(17)19)27(31)34/h1-11,18,21-22,25,30H,12-15H2,(H,29,32)(H,35,36)(H2,37,38,39)/t18-,21-,22+,25+/m1/s1
InChIKeyUATBPGTZPLCLQZ-AQHVHYGPSA-N
MW565.52 g/mol
LogP2.12
Rot. Bonds9

About (2S)-2-[[(2R,4R,5S)-4-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-5-phosphonopyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid

(2S)-2-[[(2R,4R,5S)-4-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-5-phosphonopyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid (PubChem CID 11497982) has the molecular formula C28H28N3O8P and a molecular weight of 565.52 g/mol. Its IUPAC name is (2S)-2-[[(2R,4R,5S)-4-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-5-phosphonopyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2R,4R,5S)-4-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-5-phosphonopyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid
PubChem CID11497982
Molecular FormulaC28H28N3O8P
Molecular Weight565.52 g/mol
Exact Mass565.16
IUPAC Name(2S)-2-[[(2R,4R,5S)-4-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-5-phosphonopyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid
SMILESO=C(O)[C@H](Cc1ccccc1)NC(=O)[C@H]1C[C@@H](CCN2C(=O)c3cccc4cccc(c34)C2=O)[C@H](P(=O)(O)O)N1
InChIInChI=1S/C28H28N3O8P/c32-24(29-22(28(35)36)14-16-6-2-1-3-7-16)21-15-18(25(30-21)40(37,38)39)12-13-31-26(33)19-10-4-8-17-9-5-11-20(23(17)19)27(31)34/h1-11,18,21-22,25,30H,12-15H2,(H,29,32)(H,35,36)(H2,37,38,39)/t18-,21-,22+,25+/m1/s1
InChIKeyUATBPGTZPLCLQZ-AQHVHYGPSA-N
XLogP2.12
TPSA173.34 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.52
LogP ≤ 52.12
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[[(2S,4R,5R)-4-(2-methylpropyl)-5-phosphonopyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid
CID 11495452
(2S)-2-[[(2S,3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrole-2-carbonyl]amino]-3-phenylpropanoic acid
CID 70436552
5-[[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)acetyl]amino]-6-(4-hydroxyphenyl)-2-[(4-hydroxyphenyl)methyl]-4-oxohexanoic acid
CID 159406757
(2S)-2-[[(3R,9bR)-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carbonyl]amino]-3-phenylpropanoic acid
CID 7094166
3-(1,3-dioxobenzo[de]isoquinolin-2-yl)-2-hydroxypropanoic acid
CID 66166093
(2R)-2-[[(4S)-1-methyl-2-oxopiperidine-4-carbonyl]amino]-3-phenylpropanoic acid
CID 97215052
2-[[2-[[2-[6-(azocan-1-yl)-1,3-dioxobenzo[de]isoquinolin-2-yl]acetyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
CID 134276516
3-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(2-phenylethyl)propanamide
CID 113202430
(2S)-3-phenyl-2-(piperidine-4-carbonylamino)propanoic acid
CID 59706027
methyl (2S)-5-(1,3-dioxobenzo[de]isoquinolin-2-yl)-2-(phenylmethoxycarbonylamino)pentanoate
CID 10766387
3-phenyl-2-[[3-phenyl-2-(pyrrolidine-2-carbonylamino)propanoyl]amino]propanoic acid
CID 18223664
(2S)-2-[[(3R)-1-(2-methoxyethyl)-5-oxopyrrolidine-3-carbonyl]amino]-3-phenylpropanoic acid
CID 124605830

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2R,4R,5S)-4-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-5-phosphonopyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-[[(2R,4R,5S)-4-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-5-phosphonopyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid (CID 11497982) is (2S)-2-[[(2R,4R,5S)-4-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-5-phosphonopyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-[[(2R,4R,5S)-4-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-5-phosphonopyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-[[(2R,4R,5S)-4-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-5-phosphonopyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid is O=C(O)[C@H](Cc1ccccc1)NC(=O)[C@H]1C[C@@H](CCN2C(=O)c3cccc4cccc(c34)C2=O)[C@H](P(=O)(O)O)N1.
What is the InChIKey of (2S)-2-[[(2R,4R,5S)-4-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-5-phosphonopyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid?
The InChIKey is UATBPGTZPLCLQZ-AQHVHYGPSA-N. The full InChI is InChI=1S/C28H28N3O8P/c32-24(29-22(28(35)36)14-16-6-2-1-3-7-16)21-15-18(25(30-21)40(37,38)39)12-13-31-26(33)19-10-4-8-17-9-5-11-20(23(17)19)27(31)34/h1-11,18,21-22,25,30H,12-15H2,(H,29,32)(H,35,36)(H2,37,38,39)/t18-,21-,22+,25+/m1/s1.
What are the key properties of (2S)-2-[[(2R,4R,5S)-4-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-5-phosphonopyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid?
(2S)-2-[[(2R,4R,5S)-4-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-5-phosphonopyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid has a molecular weight of 565.52 g/mol, XLogP of 2.12, 9 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2R,4R,5S)-4-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-5-phosphonopyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 11497982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).