1-O-[2-[(1R)-1-(3-amino-4-oxoquinazolin-2-yl)ethoxy]ethyl] 7-O-methyl (6S)-2-methylidene-6-(phenylmethoxycarbonylamino)heptanedioate

C29H34N4O8 — CID 11534241

IUPAC1-O-[2-[(1R)-1-(3-amino-4-oxoquinazolin-2-yl)ethoxy]ethyl] 7-O-methyl (6S)-2-methylidene-6-(phenylmethoxycarbonylamino)heptanedioate
SMILESC=C(CCC[C@H](NC(=O)OCc1ccccc1)C(=O)OC)C(=O)OCCO[C@H](C)c1nc2ccccc2c(=O)n1N
InChIInChI=1S/C29H34N4O8/c1-19(10-9-15-24(28(36)38-3)32-29(37)41-18-21-11-5-4-6-12-21)27(35)40-17-16-39-20(2)25-31-23-14-8-7-13-22(23)26(34)33(25)30/h4-8,11-14,20,24H,1,9-10,15-18,30H2,2-3H3,(H,32,37)/t20-,24+/m1/s1
InChIKeyUEOFGLOKGGDHKG-YKSBVNFPSA-N
MW566.61 g/mol
LogP2.93
Rot. Bonds14

About 1-O-[2-[(1R)-1-(3-amino-4-oxoquinazolin-2-yl)ethoxy]ethyl] 7-O-methyl (6S)-2-methylidene-6-(phenylmethoxycarbonylamino)heptanedioate

1-O-[2-[(1R)-1-(3-amino-4-oxoquinazolin-2-yl)ethoxy]ethyl] 7-O-methyl (6S)-2-methylidene-6-(phenylmethoxycarbonylamino)heptanedioate (PubChem CID 11534241) has the molecular formula C29H34N4O8 and a molecular weight of 566.61 g/mol. Its IUPAC name is 1-O-[2-[(1R)-1-(3-amino-4-oxoquinazolin-2-yl)ethoxy]ethyl] 7-O-methyl (6S)-2-methylidene-6-(phenylmethoxycarbonylamino)heptanedioate.

Molecular Properties

Compound Name1-O-[2-[(1R)-1-(3-amino-4-oxoquinazolin-2-yl)ethoxy]ethyl] 7-O-methyl (6S)-2-methylidene-6-(phenylmethoxycarbonylamino)heptanedioate
PubChem CID11534241
Molecular FormulaC29H34N4O8
Molecular Weight566.61 g/mol
Exact Mass566.24
IUPAC Name1-O-[2-[(1R)-1-(3-amino-4-oxoquinazolin-2-yl)ethoxy]ethyl] 7-O-methyl (6S)-2-methylidene-6-(phenylmethoxycarbonylamino)heptanedioate
SMILESC=C(CCC[C@H](NC(=O)OCc1ccccc1)C(=O)OC)C(=O)OCCO[C@H](C)c1nc2ccccc2c(=O)n1N
InChIInChI=1S/C29H34N4O8/c1-19(10-9-15-24(28(36)38-3)32-29(37)41-18-21-11-5-4-6-12-21)27(35)40-17-16-39-20(2)25-31-23-14-8-7-13-22(23)26(34)33(25)30/h4-8,11-14,20,24H,1,9-10,15-18,30H2,2-3H3,(H,32,37)/t20-,24+/m1/s1
InChIKeyUEOFGLOKGGDHKG-YKSBVNFPSA-N
XLogP2.93
TPSA161.07 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.61
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 1-O-[2-[(1R)-1-(3-amino-4-oxoquinazolin-2-yl)ethoxy]ethyl] 7-O-methyl (6S)-2-methylidene-6-(phenylmethoxycarbonylamino)heptanedioate with MolForge

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Related Compounds

methyl (2R)-5-hydroxy-2-(phenylmethoxycarbonylamino)pentanoate
CID 66909168
7-O-benzyl 1-O-methyl (2S,6R)-6-amino-2-(phenylmethoxycarbonylamino)heptanedioate
CID 12045550
7-O-benzyl 1-O-methyl (2S)-6-amino-2-(phenylmethoxycarbonylamino)heptanedioate;hydrochloride
CID 69169633
methyl (2S)-5-oxo-5-phenyl-2-(phenylmethoxycarbonylamino)pentanoate
CID 15382400
methyl 2-(phenylmethoxycarbonylamino)butanoate
CID 562283
methyl (2S)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoate
CID 6999535
methyl (2R)-6-oxo-2-(phenylmethoxycarbonylamino)hexanoate
CID 11426371
methyl (2S)-2-[[(2R)-2-(phenylmethoxycarbonylamino)hexanoyl]amino]hexanoate
CID 91746288
dimethyl (2R,6S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)heptanedioate
CID 10742285
methyl 6,6,7,7,7-pentafluoro-2-(phenylmethoxycarbonylamino)heptanoate
CID 90115438
methyl (2S)-4-(1,3-dioxoisoindol-2-yl)oxy-2-(phenylmethoxycarbonylamino)butanoate
CID 102474081
methyl (2S)-5-(1,3-dioxobenzo[de]isoquinolin-2-yl)-2-(phenylmethoxycarbonylamino)pentanoate
CID 10766387

Frequently Asked Questions

What is the IUPAC name of 1-O-[2-[(1R)-1-(3-amino-4-oxoquinazolin-2-yl)ethoxy]ethyl] 7-O-methyl (6S)-2-methylidene-6-(phenylmethoxycarbonylamino)heptanedioate?
The IUPAC name of 1-O-[2-[(1R)-1-(3-amino-4-oxoquinazolin-2-yl)ethoxy]ethyl] 7-O-methyl (6S)-2-methylidene-6-(phenylmethoxycarbonylamino)heptanedioate (CID 11534241) is 1-O-[2-[(1R)-1-(3-amino-4-oxoquinazolin-2-yl)ethoxy]ethyl] 7-O-methyl (6S)-2-methylidene-6-(phenylmethoxycarbonylamino)heptanedioate.
What is the SMILES notation for 1-O-[2-[(1R)-1-(3-amino-4-oxoquinazolin-2-yl)ethoxy]ethyl] 7-O-methyl (6S)-2-methylidene-6-(phenylmethoxycarbonylamino)heptanedioate?
The canonical SMILES for 1-O-[2-[(1R)-1-(3-amino-4-oxoquinazolin-2-yl)ethoxy]ethyl] 7-O-methyl (6S)-2-methylidene-6-(phenylmethoxycarbonylamino)heptanedioate is C=C(CCC[C@H](NC(=O)OCc1ccccc1)C(=O)OC)C(=O)OCCO[C@H](C)c1nc2ccccc2c(=O)n1N.
What is the InChIKey of 1-O-[2-[(1R)-1-(3-amino-4-oxoquinazolin-2-yl)ethoxy]ethyl] 7-O-methyl (6S)-2-methylidene-6-(phenylmethoxycarbonylamino)heptanedioate?
The InChIKey is UEOFGLOKGGDHKG-YKSBVNFPSA-N. The full InChI is InChI=1S/C29H34N4O8/c1-19(10-9-15-24(28(36)38-3)32-29(37)41-18-21-11-5-4-6-12-21)27(35)40-17-16-39-20(2)25-31-23-14-8-7-13-22(23)26(34)33(25)30/h4-8,11-14,20,24H,1,9-10,15-18,30H2,2-3H3,(H,32,37)/t20-,24+/m1/s1.
What are the key properties of 1-O-[2-[(1R)-1-(3-amino-4-oxoquinazolin-2-yl)ethoxy]ethyl] 7-O-methyl (6S)-2-methylidene-6-(phenylmethoxycarbonylamino)heptanedioate?
1-O-[2-[(1R)-1-(3-amino-4-oxoquinazolin-2-yl)ethoxy]ethyl] 7-O-methyl (6S)-2-methylidene-6-(phenylmethoxycarbonylamino)heptanedioate has a molecular weight of 566.61 g/mol, XLogP of 2.93, 14 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[2-[(1R)-1-(3-amino-4-oxoquinazolin-2-yl)ethoxy]ethyl] 7-O-methyl (6S)-2-methylidene-6-(phenylmethoxycarbonylamino)heptanedioate is sourced from PubChem (CID 11534241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).