methyl 2-[[2-[[(1S,8S,11R,23S)-14,14,17,17,20,20-hexamethyl-23-[[2-methyl-2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]-13,16,19,22-tetraoxo-2,7-dioxa-12,15,18,21-tetrazatricyclo[21.2.1.18,11]heptacosane-11-carbonyl]amino]-2-methylpropanoyl]amino]-2-methylpropanoate

C50H85N9O14 — CID 177440835

IUPACmethyl 2-[[2-[[(1S,8S,11R,23S)-14,14,17,17,20,20-hexamethyl-23-[[2-methyl-2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]-13,16,19,22-tetraoxo-2,7-dioxa-12,15,18,21-tetrazatricyclo[21.2.1.18,11]heptacosane-11-carbonyl]amino]-2-methylpropanoyl]amino]-2-methylpropanoate
SMILESCOC(=O)C(C)(C)NC(=O)C(C)(C)NC(=O)[C@@]12CC[C@@H](C1)OCCCCO[C@H]1CC[C@](NC(=O)C(C)(C)NC(=O)C(C)(C)NC(=O)OC(C)(C)C)(C1)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)N2
InChIInChI=1S/C50H85N9O14/c1-41(2,3)73-40(69)59-47(14,15)34(63)53-46(12,13)36(65)58-49-23-21-29(27-49)71-25-19-20-26-72-30-22-24-50(28-30,38(67)56-44(8,9)33(62)54-48(16,17)39(68)70-18)57-35(64)45(10,11)52-31(60)42(4,5)51-32(61)43(6,7)55-37(49)66/h29-30H,19-28H2,1-18H3,(H,51,61)(H,52,60)(H,53,63)(H,54,62)(H,55,66)(H,56,67)(H,57,64)(H,58,65)(H,59,69)/t29-,30-,49-,50+/m0/s1
InChIKeyFTLLMRLBJBRGIL-PWAMRBKQSA-N
MW1036.28 g/mol
LogP1.47
Rot. Bonds10

About methyl 2-[[2-[[(1S,8S,11R,23S)-14,14,17,17,20,20-hexamethyl-23-[[2-methyl-2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]-13,16,19,22-tetraoxo-2,7-dioxa-12,15,18,21-tetrazatricyclo[21.2.1.18,11]heptacosane-11-carbonyl]amino]-2-methylpropanoyl]amino]-2-methylpropanoate

methyl 2-[[2-[[(1S,8S,11R,23S)-14,14,17,17,20,20-hexamethyl-23-[[2-methyl-2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]-13,16,19,22-tetraoxo-2,7-dioxa-12,15,18,21-tetrazatricyclo[21.2.1.18,11]heptacosane-11-carbonyl]amino]-2-methylpropanoyl]amino]-2-methylpropanoate (PubChem CID 177440835) has the molecular formula C50H85N9O14 and a molecular weight of 1036.28 g/mol. Its IUPAC name is methyl 2-[[2-[[(1S,8S,11R,23S)-14,14,17,17,20,20-hexamethyl-23-[[2-methyl-2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]-13,16,19,22-tetraoxo-2,7-dioxa-12,15,18,21-tetrazatricyclo[21.2.1.18,11]heptacosane-11-carbonyl]amino]-2-methylpropanoyl]amino]-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 2-[[2-[[(1S,8S,11R,23S)-14,14,17,17,20,20-hexamethyl-23-[[2-methyl-2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]-13,16,19,22-tetraoxo-2,7-dioxa-12,15,18,21-tetrazatricyclo[21.2.1.18,11]heptacosane-11-carbonyl]amino]-2-methylpropanoyl]amino]-2-methylpropanoate
PubChem CID177440835
Molecular FormulaC50H85N9O14
Molecular Weight1036.28 g/mol
Exact Mass1035.62
IUPAC Namemethyl 2-[[2-[[(1S,8S,11R,23S)-14,14,17,17,20,20-hexamethyl-23-[[2-methyl-2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]-13,16,19,22-tetraoxo-2,7-dioxa-12,15,18,21-tetrazatricyclo[21.2.1.18,11]heptacosane-11-carbonyl]amino]-2-methylpropanoyl]amino]-2-methylpropanoate
SMILESCOC(=O)C(C)(C)NC(=O)C(C)(C)NC(=O)[C@@]12CC[C@@H](C1)OCCCCO[C@H]1CC[C@](NC(=O)C(C)(C)NC(=O)C(C)(C)NC(=O)OC(C)(C)C)(C1)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)N2
InChIInChI=1S/C50H85N9O14/c1-41(2,3)73-40(69)59-47(14,15)34(63)53-46(12,13)36(65)58-49-23-21-29(27-49)71-25-19-20-26-72-30-22-24-50(28-30,38(67)56-44(8,9)33(62)54-48(16,17)39(68)70-18)57-35(64)45(10,11)52-31(60)42(4,5)51-32(61)43(6,7)55-37(49)66/h29-30H,19-28H2,1-18H3,(H,51,61)(H,52,60)(H,53,63)(H,54,62)(H,55,66)(H,56,67)(H,57,64)(H,58,65)(H,59,69)/t29-,30-,49-,50+/m0/s1
InChIKeyFTLLMRLBJBRGIL-PWAMRBKQSA-N
XLogP1.47
TPSA315.89 Ų
H-Bond Donors9
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001036.28
LogP ≤ 51.47
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1014

Analyze methyl 2-[[2-[[(1S,8S,11R,23S)-14,14,17,17,20,20-hexamethyl-23-[[2-methyl-2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]-13,16,19,22-tetraoxo-2,7-dioxa-12,15,18,21-tetrazatricyclo[21.2.1.18,11]heptacosane-11-carbonyl]amino]-2-methylpropanoyl]amino]-2-methylpropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[[(1S,8S,11R,23S)-14,14,17,17,20,20-hexamethyl-23-[[2-methyl-2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]-13,16,19,22-tetraoxo-2,7-dioxa-12,15,18,21-tetrazatricyclo[21.2.1.18,11]heptacosane-11-carbonyl]amino]-2-methylpropanoyl]amino]-2-methylpropanoate?
The IUPAC name of methyl 2-[[2-[[(1S,8S,11R,23S)-14,14,17,17,20,20-hexamethyl-23-[[2-methyl-2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]-13,16,19,22-tetraoxo-2,7-dioxa-12,15,18,21-tetrazatricyclo[21.2.1.18,11]heptacosane-11-carbonyl]amino]-2-methylpropanoyl]amino]-2-methylpropanoate (CID 177440835) is methyl 2-[[2-[[(1S,8S,11R,23S)-14,14,17,17,20,20-hexamethyl-23-[[2-methyl-2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]-13,16,19,22-tetraoxo-2,7-dioxa-12,15,18,21-tetrazatricyclo[21.2.1.18,11]heptacosane-11-carbonyl]amino]-2-methylpropanoyl]amino]-2-methylpropanoate.
What is the SMILES notation for methyl 2-[[2-[[(1S,8S,11R,23S)-14,14,17,17,20,20-hexamethyl-23-[[2-methyl-2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]-13,16,19,22-tetraoxo-2,7-dioxa-12,15,18,21-tetrazatricyclo[21.2.1.18,11]heptacosane-11-carbonyl]amino]-2-methylpropanoyl]amino]-2-methylpropanoate?
The canonical SMILES for methyl 2-[[2-[[(1S,8S,11R,23S)-14,14,17,17,20,20-hexamethyl-23-[[2-methyl-2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]-13,16,19,22-tetraoxo-2,7-dioxa-12,15,18,21-tetrazatricyclo[21.2.1.18,11]heptacosane-11-carbonyl]amino]-2-methylpropanoyl]amino]-2-methylpropanoate is COC(=O)C(C)(C)NC(=O)C(C)(C)NC(=O)[C@@]12CC[C@@H](C1)OCCCCO[C@H]1CC[C@](NC(=O)C(C)(C)NC(=O)C(C)(C)NC(=O)OC(C)(C)C)(C1)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)N2.
What is the InChIKey of methyl 2-[[2-[[(1S,8S,11R,23S)-14,14,17,17,20,20-hexamethyl-23-[[2-methyl-2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]-13,16,19,22-tetraoxo-2,7-dioxa-12,15,18,21-tetrazatricyclo[21.2.1.18,11]heptacosane-11-carbonyl]amino]-2-methylpropanoyl]amino]-2-methylpropanoate?
The InChIKey is FTLLMRLBJBRGIL-PWAMRBKQSA-N. The full InChI is InChI=1S/C50H85N9O14/c1-41(2,3)73-40(69)59-47(14,15)34(63)53-46(12,13)36(65)58-49-23-21-29(27-49)71-25-19-20-26-72-30-22-24-50(28-30,38(67)56-44(8,9)33(62)54-48(16,17)39(68)70-18)57-35(64)45(10,11)52-31(60)42(4,5)51-32(61)43(6,7)55-37(49)66/h29-30H,19-28H2,1-18H3,(H,51,61)(H,52,60)(H,53,63)(H,54,62)(H,55,66)(H,56,67)(H,57,64)(H,58,65)(H,59,69)/t29-,30-,49-,50+/m0/s1.
What are the key properties of methyl 2-[[2-[[(1S,8S,11R,23S)-14,14,17,17,20,20-hexamethyl-23-[[2-methyl-2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]-13,16,19,22-tetraoxo-2,7-dioxa-12,15,18,21-tetrazatricyclo[21.2.1.18,11]heptacosane-11-carbonyl]amino]-2-methylpropanoyl]amino]-2-methylpropanoate?
methyl 2-[[2-[[(1S,8S,11R,23S)-14,14,17,17,20,20-hexamethyl-23-[[2-methyl-2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]-13,16,19,22-tetraoxo-2,7-dioxa-12,15,18,21-tetrazatricyclo[21.2.1.18,11]heptacosane-11-carbonyl]amino]-2-methylpropanoyl]amino]-2-methylpropanoate has a molecular weight of 1036.28 g/mol, XLogP of 1.47, 10 rotatable bonds, 9 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[[(1S,8S,11R,23S)-14,14,17,17,20,20-hexamethyl-23-[[2-methyl-2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]-13,16,19,22-tetraoxo-2,7-dioxa-12,15,18,21-tetrazatricyclo[21.2.1.18,11]heptacosane-11-carbonyl]amino]-2-methylpropanoyl]amino]-2-methylpropanoate is sourced from PubChem (CID 177440835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).