methyl (2S,3S)-3-[[(2R)-2-[[(2S,3S)-3-[[(2R)-2-[[(2S,3S)-3-[[(2R)-2-[[(2S,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxane-2-carbonyl]amino]propanoyl]amino]oxane-2-carbonyl]amino]propanoyl]amino]oxane-2-carbonyl]amino]propanoyl]amino]oxane-2-carboxylate

C39H63N7O14 — CID 56653610

IUPACmethyl (2S,3S)-3-[[(2R)-2-[[(2S,3S)-3-[[(2R)-2-[[(2S,3S)-3-[[(2R)-2-[[(2S,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxane-2-carbonyl]amino]propanoyl]amino]oxane-2-carbonyl]amino]propanoyl]amino]oxane-2-carbonyl]amino]propanoyl]amino]oxane-2-carboxylate
SMILESCOC(=O)[C@H]1OCCC[C@@H]1NC(=O)[C@@H](C)NC(=O)[C@H]1OCCC[C@@H]1NC(=O)[C@@H](C)NC(=O)[C@H]1OCCC[C@@H]1NC(=O)[C@@H](C)NC(=O)[C@H]1OCCC[C@@H]1NC(=O)OC(C)(C)C
InChIInChI=1S/C39H63N7O14/c1-20(31(47)43-24-13-9-17-57-28(24)35(51)41-22(3)33(49)45-26-15-11-19-59-30(26)37(53)55-7)40-34(50)27-23(12-8-16-56-27)44-32(48)21(2)42-36(52)29-25(14-10-18-58-29)46-38(54)60-39(4,5)6/h20-30H,8-19H2,1-7H3,(H,40,50)(H,41,51)(H,42,52)(H,43,47)(H,44,48)(H,45,49)(H,46,54)/t20-,21-,22-,23+,24+,25+,26+,27+,28+,29+,30+/m1/s1
InChIKeyXYKULWLQNAPYAB-NDZWQCLNSA-N
MW853.97 g/mol
LogP-1.26
Rot. Bonds14

About methyl (2S,3S)-3-[[(2R)-2-[[(2S,3S)-3-[[(2R)-2-[[(2S,3S)-3-[[(2R)-2-[[(2S,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxane-2-carbonyl]amino]propanoyl]amino]oxane-2-carbonyl]amino]propanoyl]amino]oxane-2-carbonyl]amino]propanoyl]amino]oxane-2-carboxylate

methyl (2S,3S)-3-[[(2R)-2-[[(2S,3S)-3-[[(2R)-2-[[(2S,3S)-3-[[(2R)-2-[[(2S,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxane-2-carbonyl]amino]propanoyl]amino]oxane-2-carbonyl]amino]propanoyl]amino]oxane-2-carbonyl]amino]propanoyl]amino]oxane-2-carboxylate (PubChem CID 56653610) has the molecular formula C39H63N7O14 and a molecular weight of 853.97 g/mol. Its IUPAC name is methyl (2S,3S)-3-[[(2R)-2-[[(2S,3S)-3-[[(2R)-2-[[(2S,3S)-3-[[(2R)-2-[[(2S,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxane-2-carbonyl]amino]propanoyl]amino]oxane-2-carbonyl]amino]propanoyl]amino]oxane-2-carbonyl]amino]propanoyl]amino]oxane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3S)-3-[[(2R)-2-[[(2S,3S)-3-[[(2R)-2-[[(2S,3S)-3-[[(2R)-2-[[(2S,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxane-2-carbonyl]amino]propanoyl]amino]oxane-2-carbonyl]amino]propanoyl]amino]oxane-2-carbonyl]amino]propanoyl]amino]oxane-2-carboxylate
PubChem CID56653610
Molecular FormulaC39H63N7O14
Molecular Weight853.97 g/mol
Exact Mass853.44
IUPAC Namemethyl (2S,3S)-3-[[(2R)-2-[[(2S,3S)-3-[[(2R)-2-[[(2S,3S)-3-[[(2R)-2-[[(2S,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxane-2-carbonyl]amino]propanoyl]amino]oxane-2-carbonyl]amino]propanoyl]amino]oxane-2-carbonyl]amino]propanoyl]amino]oxane-2-carboxylate
SMILESCOC(=O)[C@H]1OCCC[C@@H]1NC(=O)[C@@H](C)NC(=O)[C@H]1OCCC[C@@H]1NC(=O)[C@@H](C)NC(=O)[C@H]1OCCC[C@@H]1NC(=O)[C@@H](C)NC(=O)[C@H]1OCCC[C@@H]1NC(=O)OC(C)(C)C
InChIInChI=1S/C39H63N7O14/c1-20(31(47)43-24-13-9-17-57-28(24)35(51)41-22(3)33(49)45-26-15-11-19-59-30(26)37(53)55-7)40-34(50)27-23(12-8-16-56-27)44-32(48)21(2)42-36(52)29-25(14-10-18-58-29)46-38(54)60-39(4,5)6/h20-30H,8-19H2,1-7H3,(H,40,50)(H,41,51)(H,42,52)(H,43,47)(H,44,48)(H,45,49)(H,46,54)/t20-,21-,22-,23+,24+,25+,26+,27+,28+,29+,30+/m1/s1
InChIKeyXYKULWLQNAPYAB-NDZWQCLNSA-N
XLogP-1.26
TPSA276.15 Ų
H-Bond Donors7
H-Bond Acceptors14
Rotatable Bonds14
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500853.97
LogP ≤ 5-1.26
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1014

Analyze methyl (2S,3S)-3-[[(2R)-2-[[(2S,3S)-3-[[(2R)-2-[[(2S,3S)-3-[[(2R)-2-[[(2S,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxane-2-carbonyl]amino]propanoyl]amino]oxane-2-carbonyl]amino]propanoyl]amino]oxane-2-carbonyl]amino]propanoyl]amino]oxane-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S)-3-[[(2R)-2-[[(2S,3S)-3-[[(2R)-2-[[(2S,3S)-3-[[(2R)-2-[[(2S,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxane-2-carbonyl]amino]propanoyl]amino]oxane-2-carbonyl]amino]propanoyl]amino]oxane-2-carbonyl]amino]propanoyl]amino]oxane-2-carboxylate?
The IUPAC name of methyl (2S,3S)-3-[[(2R)-2-[[(2S,3S)-3-[[(2R)-2-[[(2S,3S)-3-[[(2R)-2-[[(2S,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxane-2-carbonyl]amino]propanoyl]amino]oxane-2-carbonyl]amino]propanoyl]amino]oxane-2-carbonyl]amino]propanoyl]amino]oxane-2-carboxylate (CID 56653610) is methyl (2S,3S)-3-[[(2R)-2-[[(2S,3S)-3-[[(2R)-2-[[(2S,3S)-3-[[(2R)-2-[[(2S,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxane-2-carbonyl]amino]propanoyl]amino]oxane-2-carbonyl]amino]propanoyl]amino]oxane-2-carbonyl]amino]propanoyl]amino]oxane-2-carboxylate.
What is the SMILES notation for methyl (2S,3S)-3-[[(2R)-2-[[(2S,3S)-3-[[(2R)-2-[[(2S,3S)-3-[[(2R)-2-[[(2S,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxane-2-carbonyl]amino]propanoyl]amino]oxane-2-carbonyl]amino]propanoyl]amino]oxane-2-carbonyl]amino]propanoyl]amino]oxane-2-carboxylate?
The canonical SMILES for methyl (2S,3S)-3-[[(2R)-2-[[(2S,3S)-3-[[(2R)-2-[[(2S,3S)-3-[[(2R)-2-[[(2S,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxane-2-carbonyl]amino]propanoyl]amino]oxane-2-carbonyl]amino]propanoyl]amino]oxane-2-carbonyl]amino]propanoyl]amino]oxane-2-carboxylate is COC(=O)[C@H]1OCCC[C@@H]1NC(=O)[C@@H](C)NC(=O)[C@H]1OCCC[C@@H]1NC(=O)[C@@H](C)NC(=O)[C@H]1OCCC[C@@H]1NC(=O)[C@@H](C)NC(=O)[C@H]1OCCC[C@@H]1NC(=O)OC(C)(C)C.
What is the InChIKey of methyl (2S,3S)-3-[[(2R)-2-[[(2S,3S)-3-[[(2R)-2-[[(2S,3S)-3-[[(2R)-2-[[(2S,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxane-2-carbonyl]amino]propanoyl]amino]oxane-2-carbonyl]amino]propanoyl]amino]oxane-2-carbonyl]amino]propanoyl]amino]oxane-2-carboxylate?
The InChIKey is XYKULWLQNAPYAB-NDZWQCLNSA-N. The full InChI is InChI=1S/C39H63N7O14/c1-20(31(47)43-24-13-9-17-57-28(24)35(51)41-22(3)33(49)45-26-15-11-19-59-30(26)37(53)55-7)40-34(50)27-23(12-8-16-56-27)44-32(48)21(2)42-36(52)29-25(14-10-18-58-29)46-38(54)60-39(4,5)6/h20-30H,8-19H2,1-7H3,(H,40,50)(H,41,51)(H,42,52)(H,43,47)(H,44,48)(H,45,49)(H,46,54)/t20-,21-,22-,23+,24+,25+,26+,27+,28+,29+,30+/m1/s1.
What are the key properties of methyl (2S,3S)-3-[[(2R)-2-[[(2S,3S)-3-[[(2R)-2-[[(2S,3S)-3-[[(2R)-2-[[(2S,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxane-2-carbonyl]amino]propanoyl]amino]oxane-2-carbonyl]amino]propanoyl]amino]oxane-2-carbonyl]amino]propanoyl]amino]oxane-2-carboxylate?
methyl (2S,3S)-3-[[(2R)-2-[[(2S,3S)-3-[[(2R)-2-[[(2S,3S)-3-[[(2R)-2-[[(2S,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxane-2-carbonyl]amino]propanoyl]amino]oxane-2-carbonyl]amino]propanoyl]amino]oxane-2-carbonyl]amino]propanoyl]amino]oxane-2-carboxylate has a molecular weight of 853.97 g/mol, XLogP of -1.26, 14 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S)-3-[[(2R)-2-[[(2S,3S)-3-[[(2R)-2-[[(2S,3S)-3-[[(2R)-2-[[(2S,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxane-2-carbonyl]amino]propanoyl]amino]oxane-2-carbonyl]amino]propanoyl]amino]oxane-2-carbonyl]amino]propanoyl]amino]oxane-2-carboxylate is sourced from PubChem (CID 56653610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).