methyl N-[(1R,3R,5S,8S,10S,10aR)-8-[17-[2-[(2R,4R,5R)-1-[(2S)-2-[(2R,6R)-2,6-dimethyloxan-4-yl]-2-(methoxycarbonylamino)acetyl]-4,5-dimethylpyrrolidin-2-yl]-1H-imidazol-5-yl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-6-yl]-1,3,10-trimethyl-6-oxo-1,3,4,4a,5,8,9,10,10a,10b-decahydropyrano[4,3-g]indolizin-5-yl]carbamate

C54H66N8O9 — CID 90244705

IUPACmethyl N-[(1R,3R,5S,8S,10S,10aR)-8-[17-[2-[(2R,4R,5R)-1-[(2S)-2-[(2R,6R)-2,6-dimethyloxan-4-yl]-2-(methoxycarbonylamino)acetyl]-4,5-dimethylpyrrolidin-2-yl]-1H-imidazol-5-yl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-6-yl]-1,3,10-trimethyl-6-oxo-1,3,4,4a,5,8,9,10,10a,10b-decahydropyrano[4,3-g]indolizin-5-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1[C@@H](c2ncc(-c3ccc4c(c3)COc3cc5c(ccc6[nH]c([C@@H]7C[C@H](C)[C@@H]8C9C(C)O[C@H](C)CC9[C@H](NC(=O)OC)C(=O)N78)nc65)cc3-4)[nH]2)C[C@@H](C)[C@H]1C)C1C[C@@H](C)O[C@H](C)C1
InChIInChI=1S/C54H66N8O9/c1-24-14-41(61(29(24)6)51(63)45(59-53(65)67-8)33-16-26(3)70-27(4)17-33)49-55-22-40(57-49)32-10-12-35-34(19-32)23-69-43-21-36-31(20-37(35)43)11-13-39-46(36)58-50(56-39)42-15-25(2)48-44-30(7)71-28(5)18-38(44)47(52(64)62(42)48)60-54(66)68-9/h10-13,19-22,24-30,33,38,41-42,44-45,47-48H,14-18,23H2,1-9H3,(H,55,57)(H,56,58)(H,59,65)(H,60,66)/t24-,25+,26-,27-,28-,29-,30?,38?,41-,42+,44?,45+,47+,48-/m1/s1
InChIKeyIDTLWSGXYSOEPQ-BCZCGONWSA-N
MW971.17 g/mol
LogP8.34
Rot. Bonds7

About methyl N-[(1R,3R,5S,8S,10S,10aR)-8-[17-[2-[(2R,4R,5R)-1-[(2S)-2-[(2R,6R)-2,6-dimethyloxan-4-yl]-2-(methoxycarbonylamino)acetyl]-4,5-dimethylpyrrolidin-2-yl]-1H-imidazol-5-yl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-6-yl]-1,3,10-trimethyl-6-oxo-1,3,4,4a,5,8,9,10,10a,10b-decahydropyrano[4,3-g]indolizin-5-yl]carbamate

methyl N-[(1R,3R,5S,8S,10S,10aR)-8-[17-[2-[(2R,4R,5R)-1-[(2S)-2-[(2R,6R)-2,6-dimethyloxan-4-yl]-2-(methoxycarbonylamino)acetyl]-4,5-dimethylpyrrolidin-2-yl]-1H-imidazol-5-yl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-6-yl]-1,3,10-trimethyl-6-oxo-1,3,4,4a,5,8,9,10,10a,10b-decahydropyrano[4,3-g]indolizin-5-yl]carbamate (PubChem CID 90244705) has the molecular formula C54H66N8O9 and a molecular weight of 971.17 g/mol. Its IUPAC name is methyl N-[(1R,3R,5S,8S,10S,10aR)-8-[17-[2-[(2R,4R,5R)-1-[(2S)-2-[(2R,6R)-2,6-dimethyloxan-4-yl]-2-(methoxycarbonylamino)acetyl]-4,5-dimethylpyrrolidin-2-yl]-1H-imidazol-5-yl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-6-yl]-1,3,10-trimethyl-6-oxo-1,3,4,4a,5,8,9,10,10a,10b-decahydropyrano[4,3-g]indolizin-5-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(1R,3R,5S,8S,10S,10aR)-8-[17-[2-[(2R,4R,5R)-1-[(2S)-2-[(2R,6R)-2,6-dimethyloxan-4-yl]-2-(methoxycarbonylamino)acetyl]-4,5-dimethylpyrrolidin-2-yl]-1H-imidazol-5-yl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-6-yl]-1,3,10-trimethyl-6-oxo-1,3,4,4a,5,8,9,10,10a,10b-decahydropyrano[4,3-g]indolizin-5-yl]carbamate
PubChem CID90244705
Molecular FormulaC54H66N8O9
Molecular Weight971.17 g/mol
Exact Mass970.50
IUPAC Namemethyl N-[(1R,3R,5S,8S,10S,10aR)-8-[17-[2-[(2R,4R,5R)-1-[(2S)-2-[(2R,6R)-2,6-dimethyloxan-4-yl]-2-(methoxycarbonylamino)acetyl]-4,5-dimethylpyrrolidin-2-yl]-1H-imidazol-5-yl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-6-yl]-1,3,10-trimethyl-6-oxo-1,3,4,4a,5,8,9,10,10a,10b-decahydropyrano[4,3-g]indolizin-5-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1[C@@H](c2ncc(-c3ccc4c(c3)COc3cc5c(ccc6[nH]c([C@@H]7C[C@H](C)[C@@H]8C9C(C)O[C@H](C)CC9[C@H](NC(=O)OC)C(=O)N78)nc65)cc3-4)[nH]2)C[C@@H](C)[C@H]1C)C1C[C@@H](C)O[C@H](C)C1
InChIInChI=1S/C54H66N8O9/c1-24-14-41(61(29(24)6)51(63)45(59-53(65)67-8)33-16-26(3)70-27(4)17-33)49-55-22-40(57-49)32-10-12-35-34(19-32)23-69-43-21-36-31(20-37(35)43)11-13-39-46(36)58-50(56-39)42-15-25(2)48-44-30(7)71-28(5)18-38(44)47(52(64)62(42)48)60-54(66)68-9/h10-13,19-22,24-30,33,38,41-42,44-45,47-48H,14-18,23H2,1-9H3,(H,55,57)(H,56,58)(H,59,65)(H,60,66)/t24-,25+,26-,27-,28-,29-,30?,38?,41-,42+,44?,45+,47+,48-/m1/s1
InChIKeyIDTLWSGXYSOEPQ-BCZCGONWSA-N
XLogP8.34
TPSA202.33 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500971.17
LogP ≤ 58.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze methyl N-[(1R,3R,5S,8S,10S,10aR)-8-[17-[2-[(2R,4R,5R)-1-[(2S)-2-[(2R,6R)-2,6-dimethyloxan-4-yl]-2-(methoxycarbonylamino)acetyl]-4,5-dimethylpyrrolidin-2-yl]-1H-imidazol-5-yl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-6-yl]-1,3,10-trimethyl-6-oxo-1,3,4,4a,5,8,9,10,10a,10b-decahydropyrano[4,3-g]indolizin-5-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(1R,3R,5S,8S,10S,10aR)-8-[17-[2-[(2R,4R,5R)-1-[(2S)-2-[(2R,6R)-2,6-dimethyloxan-4-yl]-2-(methoxycarbonylamino)acetyl]-4,5-dimethylpyrrolidin-2-yl]-1H-imidazol-5-yl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-6-yl]-1,3,10-trimethyl-6-oxo-1,3,4,4a,5,8,9,10,10a,10b-decahydropyrano[4,3-g]indolizin-5-yl]carbamate?
The IUPAC name of methyl N-[(1R,3R,5S,8S,10S,10aR)-8-[17-[2-[(2R,4R,5R)-1-[(2S)-2-[(2R,6R)-2,6-dimethyloxan-4-yl]-2-(methoxycarbonylamino)acetyl]-4,5-dimethylpyrrolidin-2-yl]-1H-imidazol-5-yl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-6-yl]-1,3,10-trimethyl-6-oxo-1,3,4,4a,5,8,9,10,10a,10b-decahydropyrano[4,3-g]indolizin-5-yl]carbamate (CID 90244705) is methyl N-[(1R,3R,5S,8S,10S,10aR)-8-[17-[2-[(2R,4R,5R)-1-[(2S)-2-[(2R,6R)-2,6-dimethyloxan-4-yl]-2-(methoxycarbonylamino)acetyl]-4,5-dimethylpyrrolidin-2-yl]-1H-imidazol-5-yl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-6-yl]-1,3,10-trimethyl-6-oxo-1,3,4,4a,5,8,9,10,10a,10b-decahydropyrano[4,3-g]indolizin-5-yl]carbamate.
What is the SMILES notation for methyl N-[(1R,3R,5S,8S,10S,10aR)-8-[17-[2-[(2R,4R,5R)-1-[(2S)-2-[(2R,6R)-2,6-dimethyloxan-4-yl]-2-(methoxycarbonylamino)acetyl]-4,5-dimethylpyrrolidin-2-yl]-1H-imidazol-5-yl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-6-yl]-1,3,10-trimethyl-6-oxo-1,3,4,4a,5,8,9,10,10a,10b-decahydropyrano[4,3-g]indolizin-5-yl]carbamate?
The canonical SMILES for methyl N-[(1R,3R,5S,8S,10S,10aR)-8-[17-[2-[(2R,4R,5R)-1-[(2S)-2-[(2R,6R)-2,6-dimethyloxan-4-yl]-2-(methoxycarbonylamino)acetyl]-4,5-dimethylpyrrolidin-2-yl]-1H-imidazol-5-yl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-6-yl]-1,3,10-trimethyl-6-oxo-1,3,4,4a,5,8,9,10,10a,10b-decahydropyrano[4,3-g]indolizin-5-yl]carbamate is COC(=O)N[C@H](C(=O)N1[C@@H](c2ncc(-c3ccc4c(c3)COc3cc5c(ccc6[nH]c([C@@H]7C[C@H](C)[C@@H]8C9C(C)O[C@H](C)CC9[C@H](NC(=O)OC)C(=O)N78)nc65)cc3-4)[nH]2)C[C@@H](C)[C@H]1C)C1C[C@@H](C)O[C@H](C)C1.
What is the InChIKey of methyl N-[(1R,3R,5S,8S,10S,10aR)-8-[17-[2-[(2R,4R,5R)-1-[(2S)-2-[(2R,6R)-2,6-dimethyloxan-4-yl]-2-(methoxycarbonylamino)acetyl]-4,5-dimethylpyrrolidin-2-yl]-1H-imidazol-5-yl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-6-yl]-1,3,10-trimethyl-6-oxo-1,3,4,4a,5,8,9,10,10a,10b-decahydropyrano[4,3-g]indolizin-5-yl]carbamate?
The InChIKey is IDTLWSGXYSOEPQ-BCZCGONWSA-N. The full InChI is InChI=1S/C54H66N8O9/c1-24-14-41(61(29(24)6)51(63)45(59-53(65)67-8)33-16-26(3)70-27(4)17-33)49-55-22-40(57-49)32-10-12-35-34(19-32)23-69-43-21-36-31(20-37(35)43)11-13-39-46(36)58-50(56-39)42-15-25(2)48-44-30(7)71-28(5)18-38(44)47(52(64)62(42)48)60-54(66)68-9/h10-13,19-22,24-30,33,38,41-42,44-45,47-48H,14-18,23H2,1-9H3,(H,55,57)(H,56,58)(H,59,65)(H,60,66)/t24-,25+,26-,27-,28-,29-,30?,38?,41-,42+,44?,45+,47+,48-/m1/s1.
What are the key properties of methyl N-[(1R,3R,5S,8S,10S,10aR)-8-[17-[2-[(2R,4R,5R)-1-[(2S)-2-[(2R,6R)-2,6-dimethyloxan-4-yl]-2-(methoxycarbonylamino)acetyl]-4,5-dimethylpyrrolidin-2-yl]-1H-imidazol-5-yl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-6-yl]-1,3,10-trimethyl-6-oxo-1,3,4,4a,5,8,9,10,10a,10b-decahydropyrano[4,3-g]indolizin-5-yl]carbamate?
methyl N-[(1R,3R,5S,8S,10S,10aR)-8-[17-[2-[(2R,4R,5R)-1-[(2S)-2-[(2R,6R)-2,6-dimethyloxan-4-yl]-2-(methoxycarbonylamino)acetyl]-4,5-dimethylpyrrolidin-2-yl]-1H-imidazol-5-yl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-6-yl]-1,3,10-trimethyl-6-oxo-1,3,4,4a,5,8,9,10,10a,10b-decahydropyrano[4,3-g]indolizin-5-yl]carbamate has a molecular weight of 971.17 g/mol, XLogP of 8.34, 7 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(1R,3R,5S,8S,10S,10aR)-8-[17-[2-[(2R,4R,5R)-1-[(2S)-2-[(2R,6R)-2,6-dimethyloxan-4-yl]-2-(methoxycarbonylamino)acetyl]-4,5-dimethylpyrrolidin-2-yl]-1H-imidazol-5-yl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-6-yl]-1,3,10-trimethyl-6-oxo-1,3,4,4a,5,8,9,10,10a,10b-decahydropyrano[4,3-g]indolizin-5-yl]carbamate is sourced from PubChem (CID 90244705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).