2-[4-[(10R,11E,14S,18S)-18-(2-amino-2-oxoethyl)-14-(naphthalen-1-ylmethyl)-8,17,20-trioxo-7,16,19-triazaspiro[5.14]icos-11-en-10-yl]phenyl]acetic acid

C38H44N4O6 — CID 156599548

IUPAC2-[4-[(10R,11E,14S,18S)-18-(2-amino-2-oxoethyl)-14-(naphthalen-1-ylmethyl)-8,17,20-trioxo-7,16,19-triazaspiro[5.14]icos-11-en-10-yl]phenyl]acetic acid
SMILESNC(=O)C[C@@H]1NC(=O)C2(CCCCC2)NC(=O)C[C@@H](c2ccc(CC(=O)O)cc2)/C=C/C[C@@H](Cc2cccc3ccccc23)CNC1=O
InChIInChI=1S/C38H44N4O6/c39-33(43)23-32-36(47)40-24-26(20-30-12-7-10-28-9-2-3-13-31(28)30)8-6-11-29(27-16-14-25(15-17-27)21-35(45)46)22-34(44)42-38(37(48)41-32)18-4-1-5-19-38/h2-3,6-7,9-17,26,29,32H,1,4-5,8,18-24H2,(H2,39,43)(H,40,47)(H,41,48)(H,42,44)(H,45,46)/b11-6+/t26-,29-,32-/m0/s1
InChIKeyZYRZDVCTSBJOQD-GZNVFMSSSA-N
MW652.79 g/mol
LogP4.05
Rot. Bonds7

About 2-[4-[(10R,11E,14S,18S)-18-(2-amino-2-oxoethyl)-14-(naphthalen-1-ylmethyl)-8,17,20-trioxo-7,16,19-triazaspiro[5.14]icos-11-en-10-yl]phenyl]acetic acid

2-[4-[(10R,11E,14S,18S)-18-(2-amino-2-oxoethyl)-14-(naphthalen-1-ylmethyl)-8,17,20-trioxo-7,16,19-triazaspiro[5.14]icos-11-en-10-yl]phenyl]acetic acid (PubChem CID 156599548) has the molecular formula C38H44N4O6 and a molecular weight of 652.79 g/mol. Its IUPAC name is 2-[4-[(10R,11E,14S,18S)-18-(2-amino-2-oxoethyl)-14-(naphthalen-1-ylmethyl)-8,17,20-trioxo-7,16,19-triazaspiro[5.14]icos-11-en-10-yl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[(10R,11E,14S,18S)-18-(2-amino-2-oxoethyl)-14-(naphthalen-1-ylmethyl)-8,17,20-trioxo-7,16,19-triazaspiro[5.14]icos-11-en-10-yl]phenyl]acetic acid
PubChem CID156599548
Molecular FormulaC38H44N4O6
Molecular Weight652.79 g/mol
Exact Mass652.33
IUPAC Name2-[4-[(10R,11E,14S,18S)-18-(2-amino-2-oxoethyl)-14-(naphthalen-1-ylmethyl)-8,17,20-trioxo-7,16,19-triazaspiro[5.14]icos-11-en-10-yl]phenyl]acetic acid
SMILESNC(=O)C[C@@H]1NC(=O)C2(CCCCC2)NC(=O)C[C@@H](c2ccc(CC(=O)O)cc2)/C=C/C[C@@H](Cc2cccc3ccccc23)CNC1=O
InChIInChI=1S/C38H44N4O6/c39-33(43)23-32-36(47)40-24-26(20-30-12-7-10-28-9-2-3-13-31(28)30)8-6-11-29(27-16-14-25(15-17-27)21-35(45)46)22-34(44)42-38(37(48)41-32)18-4-1-5-19-38/h2-3,6-7,9-17,26,29,32H,1,4-5,8,18-24H2,(H2,39,43)(H,40,47)(H,41,48)(H,42,44)(H,45,46)/b11-6+/t26-,29-,32-/m0/s1
InChIKeyZYRZDVCTSBJOQD-GZNVFMSSSA-N
XLogP4.05
TPSA167.69 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500652.79
LogP ≤ 54.05
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[4-[(10R,11E,14S,18S)-18-(2-amino-2-oxoethyl)-14-(naphthalen-1-ylmethyl)-8,17,20-trioxo-7,16,19-triazaspiro[5.14]icos-11-en-10-yl]phenyl]acetic acid with MolForge

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Related Compounds

4-[(10s,14s,18s)-18-(2-Amino-2-Oxoethyl)-14-(1-Naphthylmethyl)-8,17,20-Trioxo-7,16,19-Triazaspiro[5.14]Icos-11-En-10-Yl]Benzylphosphonic Acid
CID 657098
(3S)-3-[[(2S)-2-[[(2S)-5-amino-2-[(2-naphthalen-1-ylacetyl)amino]-5-oxopentanoyl]amino]-3-cyclohexylpropanoyl]amino]-4-[[(2S)-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
CID 166635200
[(E)-(9S,10S,14S,18S)-18-Carbamoylmethyl-14-naphthalen-1-ylmethyl-8,17,20-trioxo-10-(4-phosphonomethyl-phenyl)-7,16,19-triaza-spiro[5.14]icos-11-en-9-yl]-acetic acid
CID 10259481
N-[1-{1-[2-Carbamoyl-1-(3-naphthalen-1-yl-propylcarbamoyl)-ethylcarbamoyl]-cyclohexylcarbamoyl}-2-(4-phosphonomethyl-phenyl)-ethyl]-oxalamic acid
CID 398462
2-[4-(2-Acetylamino-2-{1-[2-carbamoyl-1-(3-naphthalen-1-yl-propylcarbamoyl)-ethylcarbamoyl]-cyclohexylcarbamoyl}-ethyl)-phenyl]-malonic acid
CID 9810437
2-(4-((S)-3-(1-((S)-4-amino-1-(3-(naphthalen-1-yl)propylamino)-1,4-dioxobutan-2-ylcarbamoyl)cyclohexylamino)-2-(carboxyformamido)-3-oxopropyl)phenyl)malonic acid
CID 9896853
(R)-N-{1-[(S)-2-Carbamoyl-1-(3-naphthalen-1-yl-propylcarbamoyl)-ethylcarbamoyl]-cyclohexyl}-3-(4-phosphonomethyl-benzyl)-succinamic acid
CID 9987336
N-[(2R)-1-[[(2R)-1-hydroxy-3-naphthalen-2-ylpropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]piperidine-4-carboxamide
CID 10118326
2-[4-[(9S,10S,11E,14S,18S)-18-(2-amino-2-oxoethyl)-9-(carboxymethyl)-14-(naphthalen-1-ylmethyl)-8,17,20-trioxo-7,16,19-triazaspiro[5.14]icos-11-en-10-yl]phenyl]propanedioic acid
CID 10372914
(S)-N-((S)-1-Carboxy-2-naphthalen-2-yl-ethyl)-3-{2-[ethyl-(4-piperidin-4-yl-butyryl)-amino]-acetylamino}-succinamic acid
CID 11802695
(4S)-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(3S)-1-amino-1,2-dioxoheptan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-(2-methylphenyl)-1-oxopropan-2-yl]amino]-4-[[(2S)-3-carboxy-2-[(2-naphthalen-2-ylacetyl)amino]propanoyl]amino]-5-oxopentanoic acid
CID 44372861
2-[(2-Naphthalen-2-ylacetyl)amino]-3-phenylpropanoic acid
CID 44601509

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(10R,11E,14S,18S)-18-(2-amino-2-oxoethyl)-14-(naphthalen-1-ylmethyl)-8,17,20-trioxo-7,16,19-triazaspiro[5.14]icos-11-en-10-yl]phenyl]acetic acid?
The IUPAC name of 2-[4-[(10R,11E,14S,18S)-18-(2-amino-2-oxoethyl)-14-(naphthalen-1-ylmethyl)-8,17,20-trioxo-7,16,19-triazaspiro[5.14]icos-11-en-10-yl]phenyl]acetic acid (CID 156599548) is 2-[4-[(10R,11E,14S,18S)-18-(2-amino-2-oxoethyl)-14-(naphthalen-1-ylmethyl)-8,17,20-trioxo-7,16,19-triazaspiro[5.14]icos-11-en-10-yl]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[(10R,11E,14S,18S)-18-(2-amino-2-oxoethyl)-14-(naphthalen-1-ylmethyl)-8,17,20-trioxo-7,16,19-triazaspiro[5.14]icos-11-en-10-yl]phenyl]acetic acid?
The canonical SMILES for 2-[4-[(10R,11E,14S,18S)-18-(2-amino-2-oxoethyl)-14-(naphthalen-1-ylmethyl)-8,17,20-trioxo-7,16,19-triazaspiro[5.14]icos-11-en-10-yl]phenyl]acetic acid is NC(=O)C[C@@H]1NC(=O)C2(CCCCC2)NC(=O)C[C@@H](c2ccc(CC(=O)O)cc2)/C=C/C[C@@H](Cc2cccc3ccccc23)CNC1=O.
What is the InChIKey of 2-[4-[(10R,11E,14S,18S)-18-(2-amino-2-oxoethyl)-14-(naphthalen-1-ylmethyl)-8,17,20-trioxo-7,16,19-triazaspiro[5.14]icos-11-en-10-yl]phenyl]acetic acid?
The InChIKey is ZYRZDVCTSBJOQD-GZNVFMSSSA-N. The full InChI is InChI=1S/C38H44N4O6/c39-33(43)23-32-36(47)40-24-26(20-30-12-7-10-28-9-2-3-13-31(28)30)8-6-11-29(27-16-14-25(15-17-27)21-35(45)46)22-34(44)42-38(37(48)41-32)18-4-1-5-19-38/h2-3,6-7,9-17,26,29,32H,1,4-5,8,18-24H2,(H2,39,43)(H,40,47)(H,41,48)(H,42,44)(H,45,46)/b11-6+/t26-,29-,32-/m0/s1.
What are the key properties of 2-[4-[(10R,11E,14S,18S)-18-(2-amino-2-oxoethyl)-14-(naphthalen-1-ylmethyl)-8,17,20-trioxo-7,16,19-triazaspiro[5.14]icos-11-en-10-yl]phenyl]acetic acid?
2-[4-[(10R,11E,14S,18S)-18-(2-amino-2-oxoethyl)-14-(naphthalen-1-ylmethyl)-8,17,20-trioxo-7,16,19-triazaspiro[5.14]icos-11-en-10-yl]phenyl]acetic acid has a molecular weight of 652.79 g/mol, XLogP of 4.05, 7 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(10R,11E,14S,18S)-18-(2-amino-2-oxoethyl)-14-(naphthalen-1-ylmethyl)-8,17,20-trioxo-7,16,19-triazaspiro[5.14]icos-11-en-10-yl]phenyl]acetic acid is sourced from PubChem (CID 156599548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).