[(2R,4S)-2-hydroxy-4-[[(2S,5S)-6-methoxy-2-(methoxymethyl)-5-[(2-methyl-1,3-thiazole-5-carbonyl)amino]-4-oxohexanoyl]amino]-2-methyl-3-oxo-5-phenylpentyl] acetate

C28H37N3O9S — CID 149048158

IUPAC[(2R,4S)-2-hydroxy-4-[[(2S,5S)-6-methoxy-2-(methoxymethyl)-5-[(2-methyl-1,3-thiazole-5-carbonyl)amino]-4-oxohexanoyl]amino]-2-methyl-3-oxo-5-phenylpentyl] acetate
SMILESCOC[C@H](CC(=O)[C@H](COC)NC(=O)c1cnc(C)s1)C(=O)N[C@@H](Cc1ccccc1)C(=O)[C@](C)(O)COC(C)=O
InChIInChI=1S/C28H37N3O9S/c1-17-29-13-24(41-17)27(36)31-22(15-39-5)23(33)12-20(14-38-4)26(35)30-21(11-19-9-7-6-8-10-19)25(34)28(3,37)16-40-18(2)32/h6-10,13,20-22,37H,11-12,14-16H2,1-5H3,(H,30,35)(H,31,36)/t20-,21-,22-,28+/m0/s1
InChIKeyQJERTMLFHLYPSA-MIUQQGMZSA-N
MW591.68 g/mol
LogP1.03
Rot. Bonds17

About [(2R,4S)-2-hydroxy-4-[[(2S,5S)-6-methoxy-2-(methoxymethyl)-5-[(2-methyl-1,3-thiazole-5-carbonyl)amino]-4-oxohexanoyl]amino]-2-methyl-3-oxo-5-phenylpentyl] acetate

[(2R,4S)-2-hydroxy-4-[[(2S,5S)-6-methoxy-2-(methoxymethyl)-5-[(2-methyl-1,3-thiazole-5-carbonyl)amino]-4-oxohexanoyl]amino]-2-methyl-3-oxo-5-phenylpentyl] acetate (PubChem CID 149048158) has the molecular formula C28H37N3O9S and a molecular weight of 591.68 g/mol. Its IUPAC name is [(2R,4S)-2-hydroxy-4-[[(2S,5S)-6-methoxy-2-(methoxymethyl)-5-[(2-methyl-1,3-thiazole-5-carbonyl)amino]-4-oxohexanoyl]amino]-2-methyl-3-oxo-5-phenylpentyl] acetate.

Molecular Properties

Compound Name[(2R,4S)-2-hydroxy-4-[[(2S,5S)-6-methoxy-2-(methoxymethyl)-5-[(2-methyl-1,3-thiazole-5-carbonyl)amino]-4-oxohexanoyl]amino]-2-methyl-3-oxo-5-phenylpentyl] acetate
PubChem CID149048158
Molecular FormulaC28H37N3O9S
Molecular Weight591.68 g/mol
Exact Mass591.23
IUPAC Name[(2R,4S)-2-hydroxy-4-[[(2S,5S)-6-methoxy-2-(methoxymethyl)-5-[(2-methyl-1,3-thiazole-5-carbonyl)amino]-4-oxohexanoyl]amino]-2-methyl-3-oxo-5-phenylpentyl] acetate
SMILESCOC[C@H](CC(=O)[C@H](COC)NC(=O)c1cnc(C)s1)C(=O)N[C@@H](Cc1ccccc1)C(=O)[C@](C)(O)COC(C)=O
InChIInChI=1S/C28H37N3O9S/c1-17-29-13-24(41-17)27(36)31-22(15-39-5)23(33)12-20(14-38-4)26(35)30-21(11-19-9-7-6-8-10-19)25(34)28(3,37)16-40-18(2)32/h6-10,13,20-22,37H,11-12,14-16H2,1-5H3,(H,30,35)(H,31,36)/t20-,21-,22-,28+/m0/s1
InChIKeyQJERTMLFHLYPSA-MIUQQGMZSA-N
XLogP1.03
TPSA170.22 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds17
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.68
LogP ≤ 51.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze [(2R,4S)-2-hydroxy-4-[[(2S,5S)-6-methoxy-2-(methoxymethyl)-5-[(2-methyl-1,3-thiazole-5-carbonyl)amino]-4-oxohexanoyl]amino]-2-methyl-3-oxo-5-phenylpentyl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,4S)-2-hydroxy-4-[[(2S,5S)-6-methoxy-2-(methoxymethyl)-5-[(2-methyl-1,3-thiazole-5-carbonyl)amino]-4-oxohexanoyl]amino]-2-methyl-3-oxo-5-phenylpentyl] acetate?
The IUPAC name of [(2R,4S)-2-hydroxy-4-[[(2S,5S)-6-methoxy-2-(methoxymethyl)-5-[(2-methyl-1,3-thiazole-5-carbonyl)amino]-4-oxohexanoyl]amino]-2-methyl-3-oxo-5-phenylpentyl] acetate (CID 149048158) is [(2R,4S)-2-hydroxy-4-[[(2S,5S)-6-methoxy-2-(methoxymethyl)-5-[(2-methyl-1,3-thiazole-5-carbonyl)amino]-4-oxohexanoyl]amino]-2-methyl-3-oxo-5-phenylpentyl] acetate.
What is the SMILES notation for [(2R,4S)-2-hydroxy-4-[[(2S,5S)-6-methoxy-2-(methoxymethyl)-5-[(2-methyl-1,3-thiazole-5-carbonyl)amino]-4-oxohexanoyl]amino]-2-methyl-3-oxo-5-phenylpentyl] acetate?
The canonical SMILES for [(2R,4S)-2-hydroxy-4-[[(2S,5S)-6-methoxy-2-(methoxymethyl)-5-[(2-methyl-1,3-thiazole-5-carbonyl)amino]-4-oxohexanoyl]amino]-2-methyl-3-oxo-5-phenylpentyl] acetate is COC[C@H](CC(=O)[C@H](COC)NC(=O)c1cnc(C)s1)C(=O)N[C@@H](Cc1ccccc1)C(=O)[C@](C)(O)COC(C)=O.
What is the InChIKey of [(2R,4S)-2-hydroxy-4-[[(2S,5S)-6-methoxy-2-(methoxymethyl)-5-[(2-methyl-1,3-thiazole-5-carbonyl)amino]-4-oxohexanoyl]amino]-2-methyl-3-oxo-5-phenylpentyl] acetate?
The InChIKey is QJERTMLFHLYPSA-MIUQQGMZSA-N. The full InChI is InChI=1S/C28H37N3O9S/c1-17-29-13-24(41-17)27(36)31-22(15-39-5)23(33)12-20(14-38-4)26(35)30-21(11-19-9-7-6-8-10-19)25(34)28(3,37)16-40-18(2)32/h6-10,13,20-22,37H,11-12,14-16H2,1-5H3,(H,30,35)(H,31,36)/t20-,21-,22-,28+/m0/s1.
What are the key properties of [(2R,4S)-2-hydroxy-4-[[(2S,5S)-6-methoxy-2-(methoxymethyl)-5-[(2-methyl-1,3-thiazole-5-carbonyl)amino]-4-oxohexanoyl]amino]-2-methyl-3-oxo-5-phenylpentyl] acetate?
[(2R,4S)-2-hydroxy-4-[[(2S,5S)-6-methoxy-2-(methoxymethyl)-5-[(2-methyl-1,3-thiazole-5-carbonyl)amino]-4-oxohexanoyl]amino]-2-methyl-3-oxo-5-phenylpentyl] acetate has a molecular weight of 591.68 g/mol, XLogP of 1.03, 17 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4S)-2-hydroxy-4-[[(2S,5S)-6-methoxy-2-(methoxymethyl)-5-[(2-methyl-1,3-thiazole-5-carbonyl)amino]-4-oxohexanoyl]amino]-2-methyl-3-oxo-5-phenylpentyl] acetate is sourced from PubChem (CID 149048158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).