methyl (2S)-4-methyl-2-[[(2S)-2-(phenylmethoxycarbonylamino)-3-[[(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]propanoyl]amino]pentanoate

C33H48N2O10 — CID 164621653

IUPACmethyl (2S)-4-methyl-2-[[(2S)-2-(phenylmethoxycarbonylamino)-3-[[(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]propanoyl]amino]pentanoate
SMILESCOC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO[C@H]1O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]([C@H]1C)[C@@]24OO3)NC(=O)OCc1ccccc1
InChIInChI=1S/C33H48N2O10/c1-19(2)16-25(28(37)39-6)34-27(36)26(35-31(38)41-17-22-10-8-7-9-11-22)18-40-29-21(4)24-13-12-20(3)23-14-15-32(5)43-30(42-29)33(23,24)45-44-32/h7-11,19-21,23-26,29-30H,12-18H2,1-6H3,(H,34,36)(H,35,38)/t20-,21-,23+,24+,25+,26+,29+,30-,32-,33-/m1/s1
InChIKeyCUSMYLBOAFCUKL-ZRTKIQMGSA-N
MW632.75 g/mol
LogP4.21
Rot. Bonds11

About methyl (2S)-4-methyl-2-[[(2S)-2-(phenylmethoxycarbonylamino)-3-[[(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]propanoyl]amino]pentanoate

methyl (2S)-4-methyl-2-[[(2S)-2-(phenylmethoxycarbonylamino)-3-[[(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]propanoyl]amino]pentanoate (PubChem CID 164621653) has the molecular formula C33H48N2O10 and a molecular weight of 632.75 g/mol. Its IUPAC name is methyl (2S)-4-methyl-2-[[(2S)-2-(phenylmethoxycarbonylamino)-3-[[(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]propanoyl]amino]pentanoate.

Molecular Properties

Compound Namemethyl (2S)-4-methyl-2-[[(2S)-2-(phenylmethoxycarbonylamino)-3-[[(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]propanoyl]amino]pentanoate
PubChem CID164621653
Molecular FormulaC33H48N2O10
Molecular Weight632.75 g/mol
Exact Mass632.33
IUPAC Namemethyl (2S)-4-methyl-2-[[(2S)-2-(phenylmethoxycarbonylamino)-3-[[(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]propanoyl]amino]pentanoate
SMILESCOC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO[C@H]1O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]([C@H]1C)[C@@]24OO3)NC(=O)OCc1ccccc1
InChIInChI=1S/C33H48N2O10/c1-19(2)16-25(28(37)39-6)34-27(36)26(35-31(38)41-17-22-10-8-7-9-11-22)18-40-29-21(4)24-13-12-20(3)23-14-15-32(5)43-30(42-29)33(23,24)45-44-32/h7-11,19-21,23-26,29-30H,12-18H2,1-6H3,(H,34,36)(H,35,38)/t20-,21-,23+,24+,25+,26+,29+,30-,32-,33-/m1/s1
InChIKeyCUSMYLBOAFCUKL-ZRTKIQMGSA-N
XLogP4.21
TPSA139.88 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500632.75
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze methyl (2S)-4-methyl-2-[[(2S)-2-(phenylmethoxycarbonylamino)-3-[[(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]propanoyl]amino]pentanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-4-methyl-2-[[(2S)-2-(phenylmethoxycarbonylamino)-3-[[(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]propanoyl]amino]pentanoate?
The IUPAC name of methyl (2S)-4-methyl-2-[[(2S)-2-(phenylmethoxycarbonylamino)-3-[[(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]propanoyl]amino]pentanoate (CID 164621653) is methyl (2S)-4-methyl-2-[[(2S)-2-(phenylmethoxycarbonylamino)-3-[[(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]propanoyl]amino]pentanoate.
What is the SMILES notation for methyl (2S)-4-methyl-2-[[(2S)-2-(phenylmethoxycarbonylamino)-3-[[(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]propanoyl]amino]pentanoate?
The canonical SMILES for methyl (2S)-4-methyl-2-[[(2S)-2-(phenylmethoxycarbonylamino)-3-[[(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]propanoyl]amino]pentanoate is COC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO[C@H]1O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]([C@H]1C)[C@@]24OO3)NC(=O)OCc1ccccc1.
What is the InChIKey of methyl (2S)-4-methyl-2-[[(2S)-2-(phenylmethoxycarbonylamino)-3-[[(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]propanoyl]amino]pentanoate?
The InChIKey is CUSMYLBOAFCUKL-ZRTKIQMGSA-N. The full InChI is InChI=1S/C33H48N2O10/c1-19(2)16-25(28(37)39-6)34-27(36)26(35-31(38)41-17-22-10-8-7-9-11-22)18-40-29-21(4)24-13-12-20(3)23-14-15-32(5)43-30(42-29)33(23,24)45-44-32/h7-11,19-21,23-26,29-30H,12-18H2,1-6H3,(H,34,36)(H,35,38)/t20-,21-,23+,24+,25+,26+,29+,30-,32-,33-/m1/s1.
What are the key properties of methyl (2S)-4-methyl-2-[[(2S)-2-(phenylmethoxycarbonylamino)-3-[[(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]propanoyl]amino]pentanoate?
methyl (2S)-4-methyl-2-[[(2S)-2-(phenylmethoxycarbonylamino)-3-[[(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]propanoyl]amino]pentanoate has a molecular weight of 632.75 g/mol, XLogP of 4.21, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-4-methyl-2-[[(2S)-2-(phenylmethoxycarbonylamino)-3-[[(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]propanoyl]amino]pentanoate is sourced from PubChem (CID 164621653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).