methyl (2S,3R)-3-hydroxy-2-[[(1R,14S,15R,16S)-5-methoxy-16-methyl-12-oxo-11-azatetracyclo[9.6.0.01,14.02,7]heptadeca-2(7),3,5-triene-15-carbonyl]amino]butanoate

C24H32N2O6 — CID 71731210

IUPACmethyl (2S,3R)-3-hydroxy-2-[[(1R,14S,15R,16S)-5-methoxy-16-methyl-12-oxo-11-azatetracyclo[9.6.0.01,14.02,7]heptadeca-2(7),3,5-triene-15-carbonyl]amino]butanoate
SMILESCOC(=O)[C@@H](NC(=O)[C@@H]1[C@@H](C)C[C@@]23c4ccc(OC)cc4CCCN2C(=O)C[C@@H]13)[C@@H](C)O
InChIInChI=1S/C24H32N2O6/c1-13-12-24-17-8-7-16(31-3)10-15(17)6-5-9-26(24)19(28)11-18(24)20(13)22(29)25-21(14(2)27)23(30)32-4/h7-8,10,13-14,18,20-21,27H,5-6,9,11-12H2,1-4H3,(H,25,29)/t13-,14+,18-,20+,21-,24-/m0/s1
InChIKeyZJQPDMGIGAWAFI-JZCKUBDHSA-N
MW444.53 g/mol
LogP1.38
Rot. Bonds5

About methyl (2S,3R)-3-hydroxy-2-[[(1R,14S,15R,16S)-5-methoxy-16-methyl-12-oxo-11-azatetracyclo[9.6.0.01,14.02,7]heptadeca-2(7),3,5-triene-15-carbonyl]amino]butanoate

methyl (2S,3R)-3-hydroxy-2-[[(1R,14S,15R,16S)-5-methoxy-16-methyl-12-oxo-11-azatetracyclo[9.6.0.01,14.02,7]heptadeca-2(7),3,5-triene-15-carbonyl]amino]butanoate (PubChem CID 71731210) has the molecular formula C24H32N2O6 and a molecular weight of 444.53 g/mol. Its IUPAC name is methyl (2S,3R)-3-hydroxy-2-[[(1R,14S,15R,16S)-5-methoxy-16-methyl-12-oxo-11-azatetracyclo[9.6.0.01,14.02,7]heptadeca-2(7),3,5-triene-15-carbonyl]amino]butanoate.

Molecular Properties

Compound Namemethyl (2S,3R)-3-hydroxy-2-[[(1R,14S,15R,16S)-5-methoxy-16-methyl-12-oxo-11-azatetracyclo[9.6.0.01,14.02,7]heptadeca-2(7),3,5-triene-15-carbonyl]amino]butanoate
PubChem CID71731210
Molecular FormulaC24H32N2O6
Molecular Weight444.53 g/mol
Exact Mass444.23
IUPAC Namemethyl (2S,3R)-3-hydroxy-2-[[(1R,14S,15R,16S)-5-methoxy-16-methyl-12-oxo-11-azatetracyclo[9.6.0.01,14.02,7]heptadeca-2(7),3,5-triene-15-carbonyl]amino]butanoate
SMILESCOC(=O)[C@@H](NC(=O)[C@@H]1[C@@H](C)C[C@@]23c4ccc(OC)cc4CCCN2C(=O)C[C@@H]13)[C@@H](C)O
InChIInChI=1S/C24H32N2O6/c1-13-12-24-17-8-7-16(31-3)10-15(17)6-5-9-26(24)19(28)11-18(24)20(13)22(29)25-21(14(2)27)23(30)32-4/h7-8,10,13-14,18,20-21,27H,5-6,9,11-12H2,1-4H3,(H,25,29)/t13-,14+,18-,20+,21-,24-/m0/s1
InChIKeyZJQPDMGIGAWAFI-JZCKUBDHSA-N
XLogP1.38
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.53
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl (2S,3R)-3-hydroxy-2-[[(1R,14S,15R,16S)-5-methoxy-16-methyl-12-oxo-11-azatetracyclo[9.6.0.01,14.02,7]heptadeca-2(7),3,5-triene-15-carbonyl]amino]butanoate with MolForge

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Related Compounds

(1R,14S,15R,16S)-15-(aminomethyl)-5-methoxy-16-methyl-11-azatetracyclo[9.6.0.01,14.02,7]heptadeca-2(7),3,5-trien-12-one
CID 71730306
(1R,14S,15R,16S)-5-methoxy-16-methyl-12-oxo-11-azatetracyclo[9.6.0.01,14.02,7]heptadeca-2(7),3,5-triene-15-carboxylic acid
CID 71730307
(1R,9S,13S,14R,15S)-5-methoxy-9-methoxycarbonyl-15-methyl-11-oxo-10-azatetracyclo[8.6.0.01,13.02,7]hexadeca-2(7),3,5-triene-14-carboxylic acid
CID 71730829
methyl (1R,9S,13S,14R,15S)-14-(aminomethyl)-5-methoxy-15-methyl-11-oxo-10-azatetracyclo[8.6.0.01,13.02,7]hexadeca-2(7),3,5-triene-9-carboxylate
CID 71730830
(1R,14S,15R,16S)-5-methoxy-N,16-dimethyl-12-oxo-11-azatetracyclo[9.6.0.01,14.02,7]heptadeca-2(7),3,5-triene-15-carboxamide
CID 71731083
(1R,14S,15R,16S)-N,N-diethyl-5-methoxy-16-methyl-12-oxo-11-azatetracyclo[9.6.0.01,14.02,7]heptadeca-2(7),3,5-triene-15-carboxamide
CID 71731084
methyl (2S)-2-[[(1R,14S,15R,16S)-5-methoxy-16-methyl-12-oxo-11-azatetracyclo[9.6.0.01,14.02,7]heptadeca-2(7),3,5-triene-15-carbonyl]amino]-4-methylpentanoate
CID 71731208
15-(Aminomethyl)-5-methoxy-16-methyl-11-azatetracyclo[9.6.0.01,14.02,7]heptadeca-2(7),3,5-trien-12-one
CID 78161756
5-Methoxy-16-methyl-12-oxo-11-azatetracyclo[9.6.0.01,14.02,7]heptadeca-2(7),3,5-triene-15-carboxylic acid
CID 78161757
5-Methoxy-9-methoxycarbonyl-15-methyl-11-oxo-10-azatetracyclo[8.6.0.01,13.02,7]hexadeca-2(7),3,5-triene-14-carboxylic acid
CID 78162038
Methyl 14-(aminomethyl)-5-methoxy-15-methyl-11-oxo-10-azatetracyclo[8.6.0.01,13.02,7]hexadeca-2(7),3,5-triene-9-carboxylate
CID 78162039
5-methoxy-N,16-dimethyl-12-oxo-11-azatetracyclo[9.6.0.01,14.02,7]heptadeca-2(7),3,5-triene-15-carboxamide
CID 78162116

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3R)-3-hydroxy-2-[[(1R,14S,15R,16S)-5-methoxy-16-methyl-12-oxo-11-azatetracyclo[9.6.0.01,14.02,7]heptadeca-2(7),3,5-triene-15-carbonyl]amino]butanoate?
The IUPAC name of methyl (2S,3R)-3-hydroxy-2-[[(1R,14S,15R,16S)-5-methoxy-16-methyl-12-oxo-11-azatetracyclo[9.6.0.01,14.02,7]heptadeca-2(7),3,5-triene-15-carbonyl]amino]butanoate (CID 71731210) is methyl (2S,3R)-3-hydroxy-2-[[(1R,14S,15R,16S)-5-methoxy-16-methyl-12-oxo-11-azatetracyclo[9.6.0.01,14.02,7]heptadeca-2(7),3,5-triene-15-carbonyl]amino]butanoate.
What is the SMILES notation for methyl (2S,3R)-3-hydroxy-2-[[(1R,14S,15R,16S)-5-methoxy-16-methyl-12-oxo-11-azatetracyclo[9.6.0.01,14.02,7]heptadeca-2(7),3,5-triene-15-carbonyl]amino]butanoate?
The canonical SMILES for methyl (2S,3R)-3-hydroxy-2-[[(1R,14S,15R,16S)-5-methoxy-16-methyl-12-oxo-11-azatetracyclo[9.6.0.01,14.02,7]heptadeca-2(7),3,5-triene-15-carbonyl]amino]butanoate is COC(=O)[C@@H](NC(=O)[C@@H]1[C@@H](C)C[C@@]23c4ccc(OC)cc4CCCN2C(=O)C[C@@H]13)[C@@H](C)O.
What is the InChIKey of methyl (2S,3R)-3-hydroxy-2-[[(1R,14S,15R,16S)-5-methoxy-16-methyl-12-oxo-11-azatetracyclo[9.6.0.01,14.02,7]heptadeca-2(7),3,5-triene-15-carbonyl]amino]butanoate?
The InChIKey is ZJQPDMGIGAWAFI-JZCKUBDHSA-N. The full InChI is InChI=1S/C24H32N2O6/c1-13-12-24-17-8-7-16(31-3)10-15(17)6-5-9-26(24)19(28)11-18(24)20(13)22(29)25-21(14(2)27)23(30)32-4/h7-8,10,13-14,18,20-21,27H,5-6,9,11-12H2,1-4H3,(H,25,29)/t13-,14+,18-,20+,21-,24-/m0/s1.
What are the key properties of methyl (2S,3R)-3-hydroxy-2-[[(1R,14S,15R,16S)-5-methoxy-16-methyl-12-oxo-11-azatetracyclo[9.6.0.01,14.02,7]heptadeca-2(7),3,5-triene-15-carbonyl]amino]butanoate?
methyl (2S,3R)-3-hydroxy-2-[[(1R,14S,15R,16S)-5-methoxy-16-methyl-12-oxo-11-azatetracyclo[9.6.0.01,14.02,7]heptadeca-2(7),3,5-triene-15-carbonyl]amino]butanoate has a molecular weight of 444.53 g/mol, XLogP of 1.38, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3R)-3-hydroxy-2-[[(1R,14S,15R,16S)-5-methoxy-16-methyl-12-oxo-11-azatetracyclo[9.6.0.01,14.02,7]heptadeca-2(7),3,5-triene-15-carbonyl]amino]butanoate is sourced from PubChem (CID 71731210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).