1-O-ethyl 4-O-[(3R,5S)-5-[[(2S)-3-methoxy-2-[[(2S)-3-methoxy-2-[(2-methyl-1,3-thiazole-5-carbonyl)amino]propanoyl]amino]propanoyl]amino]-3-methyl-4-oxo-6-phenylhexan-3-yl] butanedioate

C32H44N4O10S — CID 134212832

IUPAC1-O-ethyl 4-O-[(3R,5S)-5-[[(2S)-3-methoxy-2-[[(2S)-3-methoxy-2-[(2-methyl-1,3-thiazole-5-carbonyl)amino]propanoyl]amino]propanoyl]amino]-3-methyl-4-oxo-6-phenylhexan-3-yl] butanedioate
SMILESCCOC(=O)CCC(=O)O[C@](C)(CC)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](COC)NC(=O)[C@H](COC)NC(=O)c1cnc(C)s1
InChIInChI=1S/C32H44N4O10S/c1-7-32(4,46-27(38)15-14-26(37)45-8-2)28(39)22(16-21-12-10-9-11-13-21)34-29(40)23(18-43-5)35-30(41)24(19-44-6)36-31(42)25-17-33-20(3)47-25/h9-13,17,22-24H,7-8,14-16,18-19H2,1-6H3,(H,34,40)(H,35,41)(H,36,42)/t22-,23-,24-,32+/m0/s1
InChIKeyBNJFMPBCTCKWCP-OMFJNPMTSA-N
MW676.79 g/mol
LogP1.68
Rot. Bonds20

About 1-O-ethyl 4-O-[(3R,5S)-5-[[(2S)-3-methoxy-2-[[(2S)-3-methoxy-2-[(2-methyl-1,3-thiazole-5-carbonyl)amino]propanoyl]amino]propanoyl]amino]-3-methyl-4-oxo-6-phenylhexan-3-yl] butanedioate

1-O-ethyl 4-O-[(3R,5S)-5-[[(2S)-3-methoxy-2-[[(2S)-3-methoxy-2-[(2-methyl-1,3-thiazole-5-carbonyl)amino]propanoyl]amino]propanoyl]amino]-3-methyl-4-oxo-6-phenylhexan-3-yl] butanedioate (PubChem CID 134212832) has the molecular formula C32H44N4O10S and a molecular weight of 676.79 g/mol. Its IUPAC name is 1-O-ethyl 4-O-[(3R,5S)-5-[[(2S)-3-methoxy-2-[[(2S)-3-methoxy-2-[(2-methyl-1,3-thiazole-5-carbonyl)amino]propanoyl]amino]propanoyl]amino]-3-methyl-4-oxo-6-phenylhexan-3-yl] butanedioate.

Molecular Properties

Compound Name1-O-ethyl 4-O-[(3R,5S)-5-[[(2S)-3-methoxy-2-[[(2S)-3-methoxy-2-[(2-methyl-1,3-thiazole-5-carbonyl)amino]propanoyl]amino]propanoyl]amino]-3-methyl-4-oxo-6-phenylhexan-3-yl] butanedioate
PubChem CID134212832
Molecular FormulaC32H44N4O10S
Molecular Weight676.79 g/mol
Exact Mass676.28
IUPAC Name1-O-ethyl 4-O-[(3R,5S)-5-[[(2S)-3-methoxy-2-[[(2S)-3-methoxy-2-[(2-methyl-1,3-thiazole-5-carbonyl)amino]propanoyl]amino]propanoyl]amino]-3-methyl-4-oxo-6-phenylhexan-3-yl] butanedioate
SMILESCCOC(=O)CCC(=O)O[C@](C)(CC)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](COC)NC(=O)[C@H](COC)NC(=O)c1cnc(C)s1
InChIInChI=1S/C32H44N4O10S/c1-7-32(4,46-27(38)15-14-26(37)45-8-2)28(39)22(16-21-12-10-9-11-13-21)34-29(40)23(18-43-5)35-30(41)24(19-44-6)36-31(42)25-17-33-20(3)47-25/h9-13,17,22-24H,7-8,14-16,18-19H2,1-6H3,(H,34,40)(H,35,41)(H,36,42)/t22-,23-,24-,32+/m0/s1
InChIKeyBNJFMPBCTCKWCP-OMFJNPMTSA-N
XLogP1.68
TPSA188.32 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds20
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.79
LogP ≤ 51.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Analyze 1-O-ethyl 4-O-[(3R,5S)-5-[[(2S)-3-methoxy-2-[[(2S)-3-methoxy-2-[(2-methyl-1,3-thiazole-5-carbonyl)amino]propanoyl]amino]propanoyl]amino]-3-methyl-4-oxo-6-phenylhexan-3-yl] butanedioate with MolForge

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Launch Full Analysis

Related Compounds

[(3R,5S)-5-[[(2S)-3-methoxy-2-[[(2S)-3-methoxy-2-[(2-methyl-1,3-thiazole-5-carbonyl)amino]propanoyl]amino]propanoyl]amino]-3-methyl-4-oxo-6-phenylhexan-3-yl] formate
CID 134212863
[(4S)-1-iodo-4-[[(2S)-3-methoxy-2-[[(2S)-3-methoxy-2-[(2-methyl-1,3-thiazole-5-carbonyl)amino]propanoyl]amino]propanoyl]amino]-2-methyl-3-oxo-5-phenylpentan-2-yl] 2-aminoacetate
CID 134212739
[(2S,4S)-1-iodo-4-[[(2S)-3-methoxy-2-[[(2S)-3-methoxy-2-[(2-methyl-1,3-thiazole-5-carbonyl)amino]propanoyl]amino]propanoyl]amino]-2-methyl-3-oxo-5-phenylpentan-2-yl] 2-phenoxyacetate
CID 72737716
[(2S,4S)-1-iodo-4-[[(2S)-3-methoxy-2-[[(2S)-3-methoxy-2-[(2-methyl-1,3-thiazole-5-carbonyl)amino]propanoyl]amino]propanoyl]amino]-2-methyl-3-oxo-5-phenylpentan-2-yl] 5-acetylsulfanylpentanoate
CID 72737707
N-[1-[[1-[(4,5-dihydroxy-4-methyl-3-oxo-1-phenylpentan-2-yl)amino]-3-methoxy-1-oxopropan-2-yl]amino]-3-methoxy-1-oxopropan-2-yl]-2-methyl-1,3-thiazole-5-carboxamide
CID 123873301
N-[1-[[1-[[(2S,4S)-5-chloro-4-hydroxy-4-methyl-3-oxo-1-phenylpentan-2-yl]amino]-3-methoxy-1-oxopropan-2-yl]amino]-3-methoxy-1-oxopropan-2-yl]-2-methyl-1,3-thiazole-5-carboxamide
CID 90092517
N-[(2S)-1-[[(2S)-1-[[(2S)-4,5-dihydroxy-4-methyl-3-oxo-1-phenylpentan-2-yl]amino]-3-methoxy-1-oxopropan-2-yl]amino]-3-methoxy-1-oxopropan-2-yl]-2-methyl-1,3-thiazole-5-carboxamide
CID 134212913
N-[1-[[(2S)-1-[[(2S,4R)-4,5-dihydroxy-4-methyl-3-oxo-1-phenylpentan-2-yl]amino]-3-methoxy-1-oxopropan-2-yl]amino]-3-methoxy-1-oxopropan-2-yl]-2-methyl-1,3-thiazole-5-carboxamide
CID 142310736
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
[1-iodo-4-[[3-methoxy-2-[[3-methoxy-2-[(2-methyl-1,3-thiazole-5-carbonyl)amino]propanoyl]amino]propanoyl]amino]-2-methyl-3-oxo-5-phenylpentan-2-yl] 2-(acetyloxymethyl)benzoate
CID 90092443
[2-hydroxy-4-[[(2S)-3-methoxy-2-[[(2S)-3-methoxy-2-[(2-methyl-1,3-thiazole-5-carbonyl)amino]propanoyl]amino]propanoyl]amino]-2-methyl-3-oxo-5-phenylpentyl] 2,2,2-trifluoroethanesulfonate
CID 134212968
[(3R,5S)-5-[[(2S)-3-methoxy-2-[[(2S)-3-methoxy-2-[(2-methyl-1,3-thiazole-5-carbonyl)amino]propanoyl]amino]propanoyl]amino]-3-methyl-6-phenylhexan-3-yl] phenyl carbonate
CID 134212859

Frequently Asked Questions

What is the IUPAC name of 1-O-ethyl 4-O-[(3R,5S)-5-[[(2S)-3-methoxy-2-[[(2S)-3-methoxy-2-[(2-methyl-1,3-thiazole-5-carbonyl)amino]propanoyl]amino]propanoyl]amino]-3-methyl-4-oxo-6-phenylhexan-3-yl] butanedioate?
The IUPAC name of 1-O-ethyl 4-O-[(3R,5S)-5-[[(2S)-3-methoxy-2-[[(2S)-3-methoxy-2-[(2-methyl-1,3-thiazole-5-carbonyl)amino]propanoyl]amino]propanoyl]amino]-3-methyl-4-oxo-6-phenylhexan-3-yl] butanedioate (CID 134212832) is 1-O-ethyl 4-O-[(3R,5S)-5-[[(2S)-3-methoxy-2-[[(2S)-3-methoxy-2-[(2-methyl-1,3-thiazole-5-carbonyl)amino]propanoyl]amino]propanoyl]amino]-3-methyl-4-oxo-6-phenylhexan-3-yl] butanedioate.
What is the SMILES notation for 1-O-ethyl 4-O-[(3R,5S)-5-[[(2S)-3-methoxy-2-[[(2S)-3-methoxy-2-[(2-methyl-1,3-thiazole-5-carbonyl)amino]propanoyl]amino]propanoyl]amino]-3-methyl-4-oxo-6-phenylhexan-3-yl] butanedioate?
The canonical SMILES for 1-O-ethyl 4-O-[(3R,5S)-5-[[(2S)-3-methoxy-2-[[(2S)-3-methoxy-2-[(2-methyl-1,3-thiazole-5-carbonyl)amino]propanoyl]amino]propanoyl]amino]-3-methyl-4-oxo-6-phenylhexan-3-yl] butanedioate is CCOC(=O)CCC(=O)O[C@](C)(CC)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](COC)NC(=O)[C@H](COC)NC(=O)c1cnc(C)s1.
What is the InChIKey of 1-O-ethyl 4-O-[(3R,5S)-5-[[(2S)-3-methoxy-2-[[(2S)-3-methoxy-2-[(2-methyl-1,3-thiazole-5-carbonyl)amino]propanoyl]amino]propanoyl]amino]-3-methyl-4-oxo-6-phenylhexan-3-yl] butanedioate?
The InChIKey is BNJFMPBCTCKWCP-OMFJNPMTSA-N. The full InChI is InChI=1S/C32H44N4O10S/c1-7-32(4,46-27(38)15-14-26(37)45-8-2)28(39)22(16-21-12-10-9-11-13-21)34-29(40)23(18-43-5)35-30(41)24(19-44-6)36-31(42)25-17-33-20(3)47-25/h9-13,17,22-24H,7-8,14-16,18-19H2,1-6H3,(H,34,40)(H,35,41)(H,36,42)/t22-,23-,24-,32+/m0/s1.
What are the key properties of 1-O-ethyl 4-O-[(3R,5S)-5-[[(2S)-3-methoxy-2-[[(2S)-3-methoxy-2-[(2-methyl-1,3-thiazole-5-carbonyl)amino]propanoyl]amino]propanoyl]amino]-3-methyl-4-oxo-6-phenylhexan-3-yl] butanedioate?
1-O-ethyl 4-O-[(3R,5S)-5-[[(2S)-3-methoxy-2-[[(2S)-3-methoxy-2-[(2-methyl-1,3-thiazole-5-carbonyl)amino]propanoyl]amino]propanoyl]amino]-3-methyl-4-oxo-6-phenylhexan-3-yl] butanedioate has a molecular weight of 676.79 g/mol, XLogP of 1.68, 20 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-ethyl 4-O-[(3R,5S)-5-[[(2S)-3-methoxy-2-[[(2S)-3-methoxy-2-[(2-methyl-1,3-thiazole-5-carbonyl)amino]propanoyl]amino]propanoyl]amino]-3-methyl-4-oxo-6-phenylhexan-3-yl] butanedioate is sourced from PubChem (CID 134212832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).