methyl (2S)-2-[[(2S,3R,4R,5R,6S)-3,4-dihydroxy-5-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-6-phenylmethoxyoxane-2-carbonyl]amino]-2-phenylacetate

C36H43N3O10 — CID 101163791

IUPACmethyl (2S)-2-[[(2S,3R,4R,5R,6S)-3,4-dihydroxy-5-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-6-phenylmethoxyoxane-2-carbonyl]amino]-2-phenylacetate
SMILESCOC(=O)[C@@H](NC(=O)[C@H]1O[C@H](OCc2ccccc2)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)OCc2ccccc2)[C@@H](O)[C@H]1O)c1ccccc1
InChIInChI=1S/C36H43N3O10/c1-22(2)19-26(37-36(45)48-21-24-15-9-5-10-16-24)32(42)39-28-29(40)30(41)31(49-35(28)47-20-23-13-7-4-8-14-23)33(43)38-27(34(44)46-3)25-17-11-6-12-18-25/h4-18,22,26-31,35,40-41H,19-21H2,1-3H3,(H,37,45)(H,38,43)(H,39,42)/t26-,27-,28+,29+,30+,31-,35-/m0/s1
InChIKeyIBCMEPPSFZOYGO-KJOLEMFESA-N
MW677.75 g/mol
LogP2.51
Rot. Bonds14

About methyl (2S)-2-[[(2S,3R,4R,5R,6S)-3,4-dihydroxy-5-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-6-phenylmethoxyoxane-2-carbonyl]amino]-2-phenylacetate

methyl (2S)-2-[[(2S,3R,4R,5R,6S)-3,4-dihydroxy-5-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-6-phenylmethoxyoxane-2-carbonyl]amino]-2-phenylacetate (PubChem CID 101163791) has the molecular formula C36H43N3O10 and a molecular weight of 677.75 g/mol. Its IUPAC name is methyl (2S)-2-[[(2S,3R,4R,5R,6S)-3,4-dihydroxy-5-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-6-phenylmethoxyoxane-2-carbonyl]amino]-2-phenylacetate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(2S,3R,4R,5R,6S)-3,4-dihydroxy-5-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-6-phenylmethoxyoxane-2-carbonyl]amino]-2-phenylacetate
PubChem CID101163791
Molecular FormulaC36H43N3O10
Molecular Weight677.75 g/mol
Exact Mass677.29
IUPAC Namemethyl (2S)-2-[[(2S,3R,4R,5R,6S)-3,4-dihydroxy-5-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-6-phenylmethoxyoxane-2-carbonyl]amino]-2-phenylacetate
SMILESCOC(=O)[C@@H](NC(=O)[C@H]1O[C@H](OCc2ccccc2)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)OCc2ccccc2)[C@@H](O)[C@H]1O)c1ccccc1
InChIInChI=1S/C36H43N3O10/c1-22(2)19-26(37-36(45)48-21-24-15-9-5-10-16-24)32(42)39-28-29(40)30(41)31(49-35(28)47-20-23-13-7-4-8-14-23)33(43)38-27(34(44)46-3)25-17-11-6-12-18-25/h4-18,22,26-31,35,40-41H,19-21H2,1-3H3,(H,37,45)(H,38,43)(H,39,42)/t26-,27-,28+,29+,30+,31-,35-/m0/s1
InChIKeyIBCMEPPSFZOYGO-KJOLEMFESA-N
XLogP2.51
TPSA181.75 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500677.75
LogP ≤ 52.51
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Analyze methyl (2S)-2-[[(2S,3R,4R,5R,6S)-3,4-dihydroxy-5-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-6-phenylmethoxyoxane-2-carbonyl]amino]-2-phenylacetate with MolForge

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Related Compounds

ethyl 2-[[(2S,3R,4R,5R,6S)-3,4-dihydroxy-5-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-6-phenylmethoxyoxane-2-carbonyl]amino]acetate
CID 101163788
benzyl N-[(2S,3R,4R,5S,6S)-6-carbamoyl-4,5-dihydroxy-2-phenylmethoxyoxan-3-yl]carbamate
CID 18660929
benzyl N-[(2S)-1-[[(1S,3S)-2-hydroxy-3-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]cyclopentyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 10793827
methyl 3-[[(2S,3R,4R,5R,6S)-3,4-dihydroxy-6-phenylmethoxy-5-(phenylmethoxycarbonylamino)oxane-2-carbonyl]amino]propanoate
CID 11060193
methyl (2S)-2-[[(2S)-2-[[(2S,3S,4R,5R,6S)-5-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3,4-dihydroxy-6-methoxyoxane-2-carbonyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoate
CID 15297712
methyl (2S)-4-methyl-2-[[(2R)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoate
CID 7237625
3-[[[(2S)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]butanoyl]amino]carbamoyl]oxirane-2-carboxylic acid
CID 10254486
methyl 3-hydroxy-2-[[4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoate
CID 4100748
benzyl N-[(2S)-4-methyl-1-[[(1S,3S)-3-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-2-oxocyclohexyl]amino]-1-oxopentan-2-yl]carbamate
CID 10627712
benzyl N-[(2S)-4-methyl-1-oxo-1-[[(3S)-oxolan-3-yl]amino]pentan-2-yl]carbamate
CID 123959653
benzyl N-[(2S)-1-[(1,1-dimethoxy-4-methylpentan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18659604
methyl (2R,3R)-3-hydroxy-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]butanoate
CID 134872317

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(2S,3R,4R,5R,6S)-3,4-dihydroxy-5-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-6-phenylmethoxyoxane-2-carbonyl]amino]-2-phenylacetate?
The IUPAC name of methyl (2S)-2-[[(2S,3R,4R,5R,6S)-3,4-dihydroxy-5-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-6-phenylmethoxyoxane-2-carbonyl]amino]-2-phenylacetate (CID 101163791) is methyl (2S)-2-[[(2S,3R,4R,5R,6S)-3,4-dihydroxy-5-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-6-phenylmethoxyoxane-2-carbonyl]amino]-2-phenylacetate.
What is the SMILES notation for methyl (2S)-2-[[(2S,3R,4R,5R,6S)-3,4-dihydroxy-5-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-6-phenylmethoxyoxane-2-carbonyl]amino]-2-phenylacetate?
The canonical SMILES for methyl (2S)-2-[[(2S,3R,4R,5R,6S)-3,4-dihydroxy-5-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-6-phenylmethoxyoxane-2-carbonyl]amino]-2-phenylacetate is COC(=O)[C@@H](NC(=O)[C@H]1O[C@H](OCc2ccccc2)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)OCc2ccccc2)[C@@H](O)[C@H]1O)c1ccccc1.
What is the InChIKey of methyl (2S)-2-[[(2S,3R,4R,5R,6S)-3,4-dihydroxy-5-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-6-phenylmethoxyoxane-2-carbonyl]amino]-2-phenylacetate?
The InChIKey is IBCMEPPSFZOYGO-KJOLEMFESA-N. The full InChI is InChI=1S/C36H43N3O10/c1-22(2)19-26(37-36(45)48-21-24-15-9-5-10-16-24)32(42)39-28-29(40)30(41)31(49-35(28)47-20-23-13-7-4-8-14-23)33(43)38-27(34(44)46-3)25-17-11-6-12-18-25/h4-18,22,26-31,35,40-41H,19-21H2,1-3H3,(H,37,45)(H,38,43)(H,39,42)/t26-,27-,28+,29+,30+,31-,35-/m0/s1.
What are the key properties of methyl (2S)-2-[[(2S,3R,4R,5R,6S)-3,4-dihydroxy-5-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-6-phenylmethoxyoxane-2-carbonyl]amino]-2-phenylacetate?
methyl (2S)-2-[[(2S,3R,4R,5R,6S)-3,4-dihydroxy-5-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-6-phenylmethoxyoxane-2-carbonyl]amino]-2-phenylacetate has a molecular weight of 677.75 g/mol, XLogP of 2.51, 14 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(2S,3R,4R,5R,6S)-3,4-dihydroxy-5-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-6-phenylmethoxyoxane-2-carbonyl]amino]-2-phenylacetate is sourced from PubChem (CID 101163791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).