[(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

C33H42N4O8S — CID 134212859

IUPAC[(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
SMILESCC[C@](C)(C[C@H](Cc1ccccc1)NC(=O)[C@H](COC)NC(=O)[C@H](COC)NC(=O)c1cnc(C)s1)OC(=O)Oc1ccccc1
InChIInChI=1S/C33H42N4O8S/c1-6-33(3,45-32(41)44-25-15-11-8-12-16-25)18-24(17-23-13-9-7-10-14-23)35-29(38)26(20-42-4)36-30(39)27(21-43-5)37-31(40)28-19-34-22(2)46-28/h7-16,19,24,26-27H,6,17-18,20-21H2,1-5H3,(H,35,38)(H,36,39)(H,37,40)/t24-,26-,27-,33+/m0/s1
InChIKeyYTOMYXBWTCOBIA-CEADCEPGSA-N
MW654.79 g/mol
LogP3.83
Rot. Bonds17

About [(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

[(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 (PubChem CID 134212859) has the molecular formula C33H42N4O8S and a molecular weight of 654.79 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID134212859
Molecular FormulaC33H42N4O8S
Molecular Weight654.79 g/mol
Exact Mass654.27
IUPAC Name[(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
SMILESCC[C@](C)(C[C@H](Cc1ccccc1)NC(=O)[C@H](COC)NC(=O)[C@H](COC)NC(=O)c1cnc(C)s1)OC(=O)Oc1ccccc1
InChIInChI=1S/C33H42N4O8S/c1-6-33(3,45-32(41)44-25-15-11-8-12-16-25)18-24(17-23-13-9-7-10-14-23)35-29(38)26(20-42-4)36-30(39)27(21-43-5)37-31(40)28-19-34-22(2)46-28/h7-16,19,24,26-27H,6,17-18,20-21H2,1-5H3,(H,35,38)(H,36,39)(H,37,40)/t24-,26-,27-,33+/m0/s1
InChIKeyYTOMYXBWTCOBIA-CEADCEPGSA-N
XLogP3.83
TPSA154.18 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500654.79
LogP ≤ 53.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

Analyze [(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 with MolForge

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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
[(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
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 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
[(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
N-[(2S)-1-[[(2S)-1-[[(2S,4R)-5-amino-3,3,4-trihydroxy-4-methyl-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 121493992
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
[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
[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

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC[C@](C)(C[C@H](Cc1ccccc1)NC(=O)[C@H](COC)NC(=O)[C@H](COC)NC(=O)c1cnc(C)s1)OC(=O)Oc1ccccc1.
What is the InChIKey of [(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?
The InChIKey is YTOMYXBWTCOBIA-CEADCEPGSA-N. The full InChI is InChI=1S/C33H42N4O8S/c1-6-33(3,45-32(41)44-25-15-11-8-12-16-25)18-24(17-23-13-9-7-10-14-23)35-29(38)26(20-42-4)36-30(39)27(21-43-5)37-31(40)28-19-34-22(2)46-28/h7-16,19,24,26-27H,6,17-18,20-21H2,1-5H3,(H,35,38)(H,36,39)(H,37,40)/t24-,26-,27-,33+/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 654.79 g/mol, XLogP of 3.83, 17 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 134212859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).