methyl 3-phenyl-2-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxane-2-carbonyl]amino]methyl]oxane-2-carbonyl]amino]methyl]oxane-2-carbonyl]amino]methyl]oxane-2-carbonyl]amino]propanoate

C43H65N5O24 — CID 10772412

IUPACmethyl 3-phenyl-2-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxane-2-carbonyl]amino]methyl]oxane-2-carbonyl]amino]methyl]oxane-2-carbonyl]amino]methyl]oxane-2-carbonyl]amino]propanoate
SMILESCOC(=O)C(Cc1ccccc1)NC(=O)[C@@H]1O[C@H](CNC(=O)[C@@H]2O[C@H](CNC(=O)[C@@H]3O[C@H](CNC(=O)[C@@H]4O[C@H](CNC(=O)OC(C)(C)C)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C43H65N5O24/c1-43(2,3)72-42(66)47-14-20-24(52)27(55)31(59)35(70-20)39(63)45-12-18-22(50)25(53)29(57)33(68-18)37(61)44-11-17-21(49)26(54)30(58)34(69-17)38(62)46-13-19-23(51)28(56)32(60)36(71-19)40(64)48-16(41(65)67-4)10-15-8-6-5-7-9-15/h5-9,16-36,49-60H,10-14H2,1-4H3,(H,44,61)(H,45,63)(H,46,62)(H,47,66)(H,48,64)/t16?,17-,18-,19-,20-,21-,22-,23-,24-,25+,26+,27+,28+,29-,30-,31-,32-,33-,34-,35-,36-/m1/s1
InChIKeyIXJIJUDKHQLERS-PRNSUYQZSA-N
MW1036.00 g/mol
LogP-9.84
Rot. Bonds16

About methyl 3-phenyl-2-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxane-2-carbonyl]amino]methyl]oxane-2-carbonyl]amino]methyl]oxane-2-carbonyl]amino]methyl]oxane-2-carbonyl]amino]propanoate

methyl 3-phenyl-2-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxane-2-carbonyl]amino]methyl]oxane-2-carbonyl]amino]methyl]oxane-2-carbonyl]amino]methyl]oxane-2-carbonyl]amino]propanoate (PubChem CID 10772412) has the molecular formula C43H65N5O24 and a molecular weight of 1036.00 g/mol. Its IUPAC name is methyl 3-phenyl-2-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxane-2-carbonyl]amino]methyl]oxane-2-carbonyl]amino]methyl]oxane-2-carbonyl]amino]methyl]oxane-2-carbonyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 3-phenyl-2-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxane-2-carbonyl]amino]methyl]oxane-2-carbonyl]amino]methyl]oxane-2-carbonyl]amino]methyl]oxane-2-carbonyl]amino]propanoate
PubChem CID10772412
Molecular FormulaC43H65N5O24
Molecular Weight1036.00 g/mol
Exact Mass1035.40
IUPAC Namemethyl 3-phenyl-2-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxane-2-carbonyl]amino]methyl]oxane-2-carbonyl]amino]methyl]oxane-2-carbonyl]amino]methyl]oxane-2-carbonyl]amino]propanoate
SMILESCOC(=O)C(Cc1ccccc1)NC(=O)[C@@H]1O[C@H](CNC(=O)[C@@H]2O[C@H](CNC(=O)[C@@H]3O[C@H](CNC(=O)[C@@H]4O[C@H](CNC(=O)OC(C)(C)C)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C43H65N5O24/c1-43(2,3)72-42(66)47-14-20-24(52)27(55)31(59)35(70-20)39(63)45-12-18-22(50)25(53)29(57)33(68-18)37(61)44-11-17-21(49)26(54)30(58)34(69-17)38(62)46-13-19-23(51)28(56)32(60)36(71-19)40(64)48-16(41(65)67-4)10-15-8-6-5-7-9-15/h5-9,16-36,49-60H,10-14H2,1-4H3,(H,44,61)(H,45,63)(H,46,62)(H,47,66)(H,48,64)/t16?,17-,18-,19-,20-,21-,22-,23-,24-,25+,26+,27+,28+,29-,30-,31-,32-,33-,34-,35-,36-/m1/s1
InChIKeyIXJIJUDKHQLERS-PRNSUYQZSA-N
XLogP-9.84
TPSA460.71 Ų
H-Bond Donors17
H-Bond Acceptors24
Rotatable Bonds16
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001036.00
LogP ≤ 5-9.84
H-Bond Donors ≤ 517
H-Bond Acceptors ≤ 1024

Analyze methyl 3-phenyl-2-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxane-2-carbonyl]amino]methyl]oxane-2-carbonyl]amino]methyl]oxane-2-carbonyl]amino]methyl]oxane-2-carbonyl]amino]propanoate with MolForge

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Launch Full Analysis

Related Compounds

methyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 101197830
methyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 7452250
methyl (2S)-2-[[(2S)-2-[[(2S,3S,4S,5R)-5-[[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]methyl]-3,4-dihydroxyoxolane-2-carbonyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoate
CID 10770089
methyl (2S)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methylcarbamoylamino]-3-phenylpropanoate
CID 102396620
methyl (2S)-2-[[(2S)-2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 98142265
methyl (2R)-2-[[(2R)-2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 98142268
methyl (2S)-3-(4-benzylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 146163358
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]hexanoate
CID 100984340
methyl (2S)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]-3-phenylpropanoate
CID 15601609
methyl (2S)-2-[[(2S)-4-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]pentanoyl]amino]-3-phenylpropanoate
CID 10392496
methyl (2S)-3-(4-hydroxyphenyl)-2-[[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-phenylpropanoyl]amino]propanoate
CID 102254689
tert-butyl N-[(2S)-1-[4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]butylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 10918947

Frequently Asked Questions

What is the IUPAC name of methyl 3-phenyl-2-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxane-2-carbonyl]amino]methyl]oxane-2-carbonyl]amino]methyl]oxane-2-carbonyl]amino]methyl]oxane-2-carbonyl]amino]propanoate?
The IUPAC name of methyl 3-phenyl-2-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxane-2-carbonyl]amino]methyl]oxane-2-carbonyl]amino]methyl]oxane-2-carbonyl]amino]methyl]oxane-2-carbonyl]amino]propanoate (CID 10772412) is methyl 3-phenyl-2-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxane-2-carbonyl]amino]methyl]oxane-2-carbonyl]amino]methyl]oxane-2-carbonyl]amino]methyl]oxane-2-carbonyl]amino]propanoate.
What is the SMILES notation for methyl 3-phenyl-2-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxane-2-carbonyl]amino]methyl]oxane-2-carbonyl]amino]methyl]oxane-2-carbonyl]amino]methyl]oxane-2-carbonyl]amino]propanoate?
The canonical SMILES for methyl 3-phenyl-2-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxane-2-carbonyl]amino]methyl]oxane-2-carbonyl]amino]methyl]oxane-2-carbonyl]amino]methyl]oxane-2-carbonyl]amino]propanoate is COC(=O)C(Cc1ccccc1)NC(=O)[C@@H]1O[C@H](CNC(=O)[C@@H]2O[C@H](CNC(=O)[C@@H]3O[C@H](CNC(=O)[C@@H]4O[C@H](CNC(=O)OC(C)(C)C)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of methyl 3-phenyl-2-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxane-2-carbonyl]amino]methyl]oxane-2-carbonyl]amino]methyl]oxane-2-carbonyl]amino]methyl]oxane-2-carbonyl]amino]propanoate?
The InChIKey is IXJIJUDKHQLERS-PRNSUYQZSA-N. The full InChI is InChI=1S/C43H65N5O24/c1-43(2,3)72-42(66)47-14-20-24(52)27(55)31(59)35(70-20)39(63)45-12-18-22(50)25(53)29(57)33(68-18)37(61)44-11-17-21(49)26(54)30(58)34(69-17)38(62)46-13-19-23(51)28(56)32(60)36(71-19)40(64)48-16(41(65)67-4)10-15-8-6-5-7-9-15/h5-9,16-36,49-60H,10-14H2,1-4H3,(H,44,61)(H,45,63)(H,46,62)(H,47,66)(H,48,64)/t16?,17-,18-,19-,20-,21-,22-,23-,24-,25+,26+,27+,28+,29-,30-,31-,32-,33-,34-,35-,36-/m1/s1.
What are the key properties of methyl 3-phenyl-2-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxane-2-carbonyl]amino]methyl]oxane-2-carbonyl]amino]methyl]oxane-2-carbonyl]amino]methyl]oxane-2-carbonyl]amino]propanoate?
methyl 3-phenyl-2-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxane-2-carbonyl]amino]methyl]oxane-2-carbonyl]amino]methyl]oxane-2-carbonyl]amino]methyl]oxane-2-carbonyl]amino]propanoate has a molecular weight of 1036.00 g/mol, XLogP of -9.84, 16 rotatable bonds, 17 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-phenyl-2-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxane-2-carbonyl]amino]methyl]oxane-2-carbonyl]amino]methyl]oxane-2-carbonyl]amino]methyl]oxane-2-carbonyl]amino]propanoate is sourced from PubChem (CID 10772412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).