1-O-ethyl 2-O-[(2S,4S)-1-iodo-4-[[(2S,5S)-6-methoxy-2-(methoxymethyl)-5-[(2-methyl-1,3-thiazole-5-carbonyl)amino]-4-oxohexanoyl]amino]-2-methyl-3-oxo-5-phenylpentan-2-yl] oxalate

C30H38IN3O10S — CID 147382672

IUPAC1-O-ethyl 2-O-[(2S,4S)-1-iodo-4-[[(2S,5S)-6-methoxy-2-(methoxymethyl)-5-[(2-methyl-1,3-thiazole-5-carbonyl)amino]-4-oxohexanoyl]amino]-2-methyl-3-oxo-5-phenylpentan-2-yl] oxalate
SMILESCCOC(=O)C(=O)O[C@](C)(CI)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](COC)CC(=O)[C@H](COC)NC(=O)c1cnc(C)s1
InChIInChI=1S/C30H38IN3O10S/c1-6-43-28(39)29(40)44-30(3,17-31)25(36)21(12-19-10-8-7-9-11-19)33-26(37)20(15-41-4)13-23(35)22(16-42-5)34-27(38)24-14-32-18(2)45-24/h7-11,14,20-22H,6,12-13,15-17H2,1-5H3,(H,33,37)(H,34,38)/t20-,21-,22-,30+/m0/s1
InChIKeyDLHAWYAUBCGGIA-YNJMIAMQSA-N
MW759.62 g/mol
LogP2.01
Rot. Bonds18

About 1-O-ethyl 2-O-[(2S,4S)-1-iodo-4-[[(2S,5S)-6-methoxy-2-(methoxymethyl)-5-[(2-methyl-1,3-thiazole-5-carbonyl)amino]-4-oxohexanoyl]amino]-2-methyl-3-oxo-5-phenylpentan-2-yl] oxalate

1-O-ethyl 2-O-[(2S,4S)-1-iodo-4-[[(2S,5S)-6-methoxy-2-(methoxymethyl)-5-[(2-methyl-1,3-thiazole-5-carbonyl)amino]-4-oxohexanoyl]amino]-2-methyl-3-oxo-5-phenylpentan-2-yl] oxalate (PubChem CID 147382672) has the molecular formula C30H38IN3O10S and a molecular weight of 759.62 g/mol. Its IUPAC name is 1-O-ethyl 2-O-[(2S,4S)-1-iodo-4-[[(2S,5S)-6-methoxy-2-(methoxymethyl)-5-[(2-methyl-1,3-thiazole-5-carbonyl)amino]-4-oxohexanoyl]amino]-2-methyl-3-oxo-5-phenylpentan-2-yl] oxalate.

Molecular Properties

Compound Name1-O-ethyl 2-O-[(2S,4S)-1-iodo-4-[[(2S,5S)-6-methoxy-2-(methoxymethyl)-5-[(2-methyl-1,3-thiazole-5-carbonyl)amino]-4-oxohexanoyl]amino]-2-methyl-3-oxo-5-phenylpentan-2-yl] oxalate
PubChem CID147382672
Molecular FormulaC30H38IN3O10S
Molecular Weight759.62 g/mol
Exact Mass759.13
IUPAC Name1-O-ethyl 2-O-[(2S,4S)-1-iodo-4-[[(2S,5S)-6-methoxy-2-(methoxymethyl)-5-[(2-methyl-1,3-thiazole-5-carbonyl)amino]-4-oxohexanoyl]amino]-2-methyl-3-oxo-5-phenylpentan-2-yl] oxalate
SMILESCCOC(=O)C(=O)O[C@](C)(CI)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](COC)CC(=O)[C@H](COC)NC(=O)c1cnc(C)s1
InChIInChI=1S/C30H38IN3O10S/c1-6-43-28(39)29(40)44-30(3,17-31)25(36)21(12-19-10-8-7-9-11-19)33-26(37)20(15-41-4)13-23(35)22(16-42-5)34-27(38)24-14-32-18(2)45-24/h7-11,14,20-22H,6,12-13,15-17H2,1-5H3,(H,33,37)(H,34,38)/t20-,21-,22-,30+/m0/s1
InChIKeyDLHAWYAUBCGGIA-YNJMIAMQSA-N
XLogP2.01
TPSA176.29 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds18
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500759.62
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-O-ethyl 2-O-[(2S,4S)-1-iodo-4-[[(2S,5S)-6-methoxy-2-(methoxymethyl)-5-[(2-methyl-1,3-thiazole-5-carbonyl)amino]-4-oxohexanoyl]amino]-2-methyl-3-oxo-5-phenylpentan-2-yl] oxalate?
The IUPAC name of 1-O-ethyl 2-O-[(2S,4S)-1-iodo-4-[[(2S,5S)-6-methoxy-2-(methoxymethyl)-5-[(2-methyl-1,3-thiazole-5-carbonyl)amino]-4-oxohexanoyl]amino]-2-methyl-3-oxo-5-phenylpentan-2-yl] oxalate (CID 147382672) is 1-O-ethyl 2-O-[(2S,4S)-1-iodo-4-[[(2S,5S)-6-methoxy-2-(methoxymethyl)-5-[(2-methyl-1,3-thiazole-5-carbonyl)amino]-4-oxohexanoyl]amino]-2-methyl-3-oxo-5-phenylpentan-2-yl] oxalate.
What is the SMILES notation for 1-O-ethyl 2-O-[(2S,4S)-1-iodo-4-[[(2S,5S)-6-methoxy-2-(methoxymethyl)-5-[(2-methyl-1,3-thiazole-5-carbonyl)amino]-4-oxohexanoyl]amino]-2-methyl-3-oxo-5-phenylpentan-2-yl] oxalate?
The canonical SMILES for 1-O-ethyl 2-O-[(2S,4S)-1-iodo-4-[[(2S,5S)-6-methoxy-2-(methoxymethyl)-5-[(2-methyl-1,3-thiazole-5-carbonyl)amino]-4-oxohexanoyl]amino]-2-methyl-3-oxo-5-phenylpentan-2-yl] oxalate is CCOC(=O)C(=O)O[C@](C)(CI)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](COC)CC(=O)[C@H](COC)NC(=O)c1cnc(C)s1.
What is the InChIKey of 1-O-ethyl 2-O-[(2S,4S)-1-iodo-4-[[(2S,5S)-6-methoxy-2-(methoxymethyl)-5-[(2-methyl-1,3-thiazole-5-carbonyl)amino]-4-oxohexanoyl]amino]-2-methyl-3-oxo-5-phenylpentan-2-yl] oxalate?
The InChIKey is DLHAWYAUBCGGIA-YNJMIAMQSA-N. The full InChI is InChI=1S/C30H38IN3O10S/c1-6-43-28(39)29(40)44-30(3,17-31)25(36)21(12-19-10-8-7-9-11-19)33-26(37)20(15-41-4)13-23(35)22(16-42-5)34-27(38)24-14-32-18(2)45-24/h7-11,14,20-22H,6,12-13,15-17H2,1-5H3,(H,33,37)(H,34,38)/t20-,21-,22-,30+/m0/s1.
What are the key properties of 1-O-ethyl 2-O-[(2S,4S)-1-iodo-4-[[(2S,5S)-6-methoxy-2-(methoxymethyl)-5-[(2-methyl-1,3-thiazole-5-carbonyl)amino]-4-oxohexanoyl]amino]-2-methyl-3-oxo-5-phenylpentan-2-yl] oxalate?
1-O-ethyl 2-O-[(2S,4S)-1-iodo-4-[[(2S,5S)-6-methoxy-2-(methoxymethyl)-5-[(2-methyl-1,3-thiazole-5-carbonyl)amino]-4-oxohexanoyl]amino]-2-methyl-3-oxo-5-phenylpentan-2-yl] oxalate has a molecular weight of 759.62 g/mol, XLogP of 2.01, 18 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-ethyl 2-O-[(2S,4S)-1-iodo-4-[[(2S,5S)-6-methoxy-2-(methoxymethyl)-5-[(2-methyl-1,3-thiazole-5-carbonyl)amino]-4-oxohexanoyl]amino]-2-methyl-3-oxo-5-phenylpentan-2-yl] oxalate is sourced from PubChem (CID 147382672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).