2-[[2-[13-[2-[(1-carboxy-2-phenylethyl)amino]-2-oxoethyl]-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]-3-oxopropyl]amino]-3-phenylpropanoic acid

C37H30N4O10 — CID 146437168

IUPAC2-[[2-[13-[2-[(1-carboxy-2-phenylethyl)amino]-2-oxoethyl]-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]-3-oxopropyl]amino]-3-phenylpropanoic acid
SMILESO=CC(CNC(Cc1ccccc1)C(=O)O)N1C(=O)c2ccc3c4c(ccc(c24)C1=O)C(=O)N(CC(=O)NC(Cc1ccccc1)C(=O)O)C3=O
InChIInChI=1S/C37H30N4O10/c42-19-22(17-38-27(36(48)49)15-20-7-3-1-4-8-20)41-34(46)25-13-11-23-30-24(12-14-26(31(25)30)35(41)47)33(45)40(32(23)44)18-29(43)39-28(37(50)51)16-21-9-5-2-6-10-21/h1-14,19,22,27-28,38H,15-18H2,(H,39,43)(H,48,49)(H,50,51)
InChIKeyJRSYTOHKUIJLIX-UHFFFAOYSA-N
MW690.67 g/mol
LogP1.70
Rot. Bonds14

About 2-[[2-[13-[2-[(1-carboxy-2-phenylethyl)amino]-2-oxoethyl]-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]-3-oxopropyl]amino]-3-phenylpropanoic acid

2-[[2-[13-[2-[(1-carboxy-2-phenylethyl)amino]-2-oxoethyl]-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]-3-oxopropyl]amino]-3-phenylpropanoic acid (PubChem CID 146437168) has the molecular formula C37H30N4O10 and a molecular weight of 690.67 g/mol. Its IUPAC name is 2-[[2-[13-[2-[(1-carboxy-2-phenylethyl)amino]-2-oxoethyl]-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]-3-oxopropyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-[[2-[13-[2-[(1-carboxy-2-phenylethyl)amino]-2-oxoethyl]-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]-3-oxopropyl]amino]-3-phenylpropanoic acid
PubChem CID146437168
Molecular FormulaC37H30N4O10
Molecular Weight690.67 g/mol
Exact Mass690.20
IUPAC Name2-[[2-[13-[2-[(1-carboxy-2-phenylethyl)amino]-2-oxoethyl]-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]-3-oxopropyl]amino]-3-phenylpropanoic acid
SMILESO=CC(CNC(Cc1ccccc1)C(=O)O)N1C(=O)c2ccc3c4c(ccc(c24)C1=O)C(=O)N(CC(=O)NC(Cc1ccccc1)C(=O)O)C3=O
InChIInChI=1S/C37H30N4O10/c42-19-22(17-38-27(36(48)49)15-20-7-3-1-4-8-20)41-34(46)25-13-11-23-30-24(12-14-26(31(25)30)35(41)47)33(45)40(32(23)44)18-29(43)39-28(37(50)51)16-21-9-5-2-6-10-21/h1-14,19,22,27-28,38H,15-18H2,(H,39,43)(H,48,49)(H,50,51)
InChIKeyJRSYTOHKUIJLIX-UHFFFAOYSA-N
XLogP1.70
TPSA207.56 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500690.67
LogP ≤ 51.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-[[2-[13-[2-[(1-carboxy-2-phenylethyl)amino]-2-oxoethyl]-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]-3-oxopropyl]amino]-3-phenylpropanoic acid with MolForge

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Related Compounds

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(2R)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanal
CID 11572698
2-[(2-formamidoacetyl)amino]-3-phenylpropanoic acid
CID 86010429
(2R)-2-[[2-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]-3-phenylpropanoic acid
CID 40851386
(2R)-2-[[2-(4-ethyl-2,3-dioxopiperazin-1-yl)acetyl]amino]-3-phenylpropanoic acid
CID 119367288
(2S)-2-[[(2S)-3-carboxy-2-[[(2S)-3-carboxy-2-[[(2S)-2-[[2-(1,3-dioxo-6-piperidin-1-ylbenzo[de]isoquinolin-2-yl)acetyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]propanoyl]amino]butanedioic acid
CID 134276468
(2R)-4-amino-2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-4-oxobutanoic acid
CID 95048788
(2R)-2-[[2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetyl]amino]-3-phenylpropanoic acid
CID 119367435
(2S)-2-[[2-[5-[2-[[(1S)-1-carboxy-2-phenylethyl]amino]-2-oxoethyl]-3,6-dioxo-1,4-dithiophen-2-ylpyrrolo[3,4-c]pyrrol-2-yl]acetyl]amino]-3-phenylpropanoic acid
CID 132509555
2-[[2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]-3-phenylpropanoic acid
CID 119136626
(2S)-2-[[10-[[(1S)-1-carboxy-2-phenylethyl]amino]-10-oxodecanoyl]amino]-3-phenylpropanoic acid
CID 22869856
(2R)-2-[[10-[[(1S)-1-carboxy-2-phenylethyl]amino]-10-oxodecanoyl]amino]-3-phenylpropanoic acid
CID 27154395

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[13-[2-[(1-carboxy-2-phenylethyl)amino]-2-oxoethyl]-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]-3-oxopropyl]amino]-3-phenylpropanoic acid?
The IUPAC name of 2-[[2-[13-[2-[(1-carboxy-2-phenylethyl)amino]-2-oxoethyl]-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]-3-oxopropyl]amino]-3-phenylpropanoic acid (CID 146437168) is 2-[[2-[13-[2-[(1-carboxy-2-phenylethyl)amino]-2-oxoethyl]-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]-3-oxopropyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for 2-[[2-[13-[2-[(1-carboxy-2-phenylethyl)amino]-2-oxoethyl]-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]-3-oxopropyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for 2-[[2-[13-[2-[(1-carboxy-2-phenylethyl)amino]-2-oxoethyl]-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]-3-oxopropyl]amino]-3-phenylpropanoic acid is O=CC(CNC(Cc1ccccc1)C(=O)O)N1C(=O)c2ccc3c4c(ccc(c24)C1=O)C(=O)N(CC(=O)NC(Cc1ccccc1)C(=O)O)C3=O.
What is the InChIKey of 2-[[2-[13-[2-[(1-carboxy-2-phenylethyl)amino]-2-oxoethyl]-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]-3-oxopropyl]amino]-3-phenylpropanoic acid?
The InChIKey is JRSYTOHKUIJLIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H30N4O10/c42-19-22(17-38-27(36(48)49)15-20-7-3-1-4-8-20)41-34(46)25-13-11-23-30-24(12-14-26(31(25)30)35(41)47)33(45)40(32(23)44)18-29(43)39-28(37(50)51)16-21-9-5-2-6-10-21/h1-14,19,22,27-28,38H,15-18H2,(H,39,43)(H,48,49)(H,50,51).
What are the key properties of 2-[[2-[13-[2-[(1-carboxy-2-phenylethyl)amino]-2-oxoethyl]-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]-3-oxopropyl]amino]-3-phenylpropanoic acid?
2-[[2-[13-[2-[(1-carboxy-2-phenylethyl)amino]-2-oxoethyl]-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]-3-oxopropyl]amino]-3-phenylpropanoic acid has a molecular weight of 690.67 g/mol, XLogP of 1.70, 14 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[13-[2-[(1-carboxy-2-phenylethyl)amino]-2-oxoethyl]-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]-3-oxopropyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 146437168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).