molecular hydrogen;trans-(1R,2R)-N-[(18S,24S)-11-[5-[(8R)-1,3,4,6,7,8,9,9a-octahydropyrido[2,1-c][1,4]oxazin-8-yl]-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-10-ethyl-14-methyl-17,23-dioxo-16,25-dioxa-3-thia-10,22,28,31-tetrazahexacyclo[12.10.3.26,9.12,5.118,22.08,12]hentriaconta-2(31),4,6,8,11,29-hexaen-24-yl]-2-pyridin-2-ylcyclopropane-1-carboxamide

C52H66N8O7S — CID 176980164

About molecular hydrogen;trans-(1R,2R)-N-[(18S,24S)-11-[5-[(8R)-1,3,4,6,7,8,9,9a-octahydropyrido[2,1-c][1,4]oxazin-8-yl]-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-10-ethyl-14-methyl-17,23-dioxo-16,25-dioxa-3-thia-10,22,28,31-tetrazahexacyclo[12.10.3.26,9.12,5.118,22.08,12]hentriaconta-2(31),4,6,8,11,29-hexaen-24-yl]-2-pyridin-2-ylcyclopropane-1-carboxamide

molecular hydrogen;trans-(1R,2R)-N-[(18S,24S)-11-[5-[(8R)-1,3,4,6,7,8,9,9a-octahydropyrido[2,1-c][1,4]oxazin-8-yl]-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-10-ethyl-14-methyl-17,23-dioxo-16,25-dioxa-3-thia-10,22,28,31-tetrazahexacyclo[12.10.3.26,9.12,5.118,22.08,12]hentriaconta-2(31),4,6,8,11,29-hexaen-24-yl]-2-pyridin-2-ylcyclopropane-1-carboxamide (PubChem CID 176980164) has the molecular formula C52H66N8O7S and a molecular weight of 947.22 g/mol. Its IUPAC name is molecular hydrogen;trans-(1R,2R)-N-[(18S,24S)-11-[5-[(8R)-1,3,4,6,7,8,9,9a-octahydropyrido[2,1-c][1,4]oxazin-8-yl]-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-10-ethyl-14-methyl-17,23-dioxo-16,25-dioxa-3-thia-10,22,28,31-tetrazahexacyclo[12.10.3.26,9.12,5.118,22.08,12]hentriaconta-2(31),4,6,8,11,29-hexaen-24-yl]-2-pyridin-2-ylcyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: molecular hydrogen;trans-(1R,2R)-N-[(18S,24S)-11-[5-[(8R)-1,3,4,6,7,8,9,9a-octahydropyrido[2,1-c][1,4]oxazin-8-yl]-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-10-ethyl-14-methyl-17,23-dioxo-16,25-dioxa-3-thia-10,22,28,31-tetrazahexacyclo[12.10.3.26,9.12,5.118,22.08,12]hentriaconta-2(31),4,6,8,11,29-hexaen-24-yl]-2-pyridin-2-ylcyclopropane-1-carboxamide
• PubChem CID: 176980164
• Molecular Formula: C52H66N8O7S
• Molecular Weight: 947.22 g/mol
• Exact Mass: 946.48
• IUPAC Name: molecular hydrogen;trans-(1R,2R)-N-[(18S,24S)-11-[5-[(8R)-1,3,4,6,7,8,9,9a-octahydropyrido[2,1-c][1,4]oxazin-8-yl]-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-10-ethyl-14-methyl-17,23-dioxo-16,25-dioxa-3-thia-10,22,28,31-tetrazahexacyclo[12.10.3.26,9.12,5.118,22.08,12]hentriaconta-2(31),4,6,8,11,29-hexaen-24-yl]-2-pyridin-2-ylcyclopropane-1-carboxamide
• SMILES: CCn1c(-c2cc([C@@H]3CCN4CCOCC4C3)cnc2[C@H](C)OC)c2c3cc(ccc31)-c1csc(n1)C1OCCC(C)(COC(=O)[C@@H]3CCCN(N3)C(=O)[C@H]1NC(=O)[C@@H]1C[C@H]1c1ccccn1)C2.[H][H].[H][H]
• InChI: InChI=1S/C52H62N8O7S.2H2/c1-5-59-43-12-11-32-22-36(43)39(46(59)38-23-33(26-54-44(38)30(2)64-4)31-13-17-58-18-20-65-27-34(58)21-31)25-52(3)14-19-66-47(49-55-42(32)28-68-49)45(50(62)60-16-8-10-41(57-60)51(63)67-29-52)56-48(61)37-24-35(37)40-9-6-7-15-53-40;;/h6-7,9,11-12,15,22-23,26,28,30-31,34-35,37,41,45,47,57H,5,8,10,13-14,16-21,24-25,27,29H2,1-4H3,(H,56,61);2*1H/t30-,31+,34?,35+,37+,41-,45-,47?,52?;;/m0../s1
• InChIKey: NNCXYQGFXVIHNZ-AJAXCWJXSA-N
• XLogP: 7.37
• TPSA: 162.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	947.22
LogP ≤ 5	7.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of molecular hydrogen;trans-(1R,2R)-N-[(18S,24S)-11-[5-[(8R)-1,3,4,6,7,8,9,9a-octahydropyrido[2,1-c][1,4]oxazin-8-yl]-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-10-ethyl-14-methyl-17,23-dioxo-16,25-dioxa-3-thia-10,22,28,31-tetrazahexacyclo[12.10.3.26,9.12,5.118,22.08,12]hentriaconta-2(31),4,6,8,11,29-hexaen-24-yl]-2-pyridin-2-ylcyclopropane-1-carboxamide?

The IUPAC name of molecular hydrogen;trans-(1R,2R)-N-[(18S,24S)-11-[5-[(8R)-1,3,4,6,7,8,9,9a-octahydropyrido[2,1-c][1,4]oxazin-8-yl]-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-10-ethyl-14-methyl-17,23-dioxo-16,25-dioxa-3-thia-10,22,28,31-tetrazahexacyclo[12.10.3.26,9.12,5.118,22.08,12]hentriaconta-2(31),4,6,8,11,29-hexaen-24-yl]-2-pyridin-2-ylcyclopropane-1-carboxamide (CID 176980164) is molecular hydrogen;trans-(1R,2R)-N-[(18S,24S)-11-[5-[(8R)-1,3,4,6,7,8,9,9a-octahydropyrido[2,1-c][1,4]oxazin-8-yl]-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-10-ethyl-14-methyl-17,23-dioxo-16,25-dioxa-3-thia-10,22,28,31-tetrazahexacyclo[12.10.3.26,9.12,5.118,22.08,12]hentriaconta-2(31),4,6,8,11,29-hexaen-24-yl]-2-pyridin-2-ylcyclopropane-1-carboxamide.

What is the SMILES notation for molecular hydrogen;trans-(1R,2R)-N-[(18S,24S)-11-[5-[(8R)-1,3,4,6,7,8,9,9a-octahydropyrido[2,1-c][1,4]oxazin-8-yl]-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-10-ethyl-14-methyl-17,23-dioxo-16,25-dioxa-3-thia-10,22,28,31-tetrazahexacyclo[12.10.3.26,9.12,5.118,22.08,12]hentriaconta-2(31),4,6,8,11,29-hexaen-24-yl]-2-pyridin-2-ylcyclopropane-1-carboxamide?

The canonical SMILES for molecular hydrogen;trans-(1R,2R)-N-[(18S,24S)-11-[5-[(8R)-1,3,4,6,7,8,9,9a-octahydropyrido[2,1-c][1,4]oxazin-8-yl]-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-10-ethyl-14-methyl-17,23-dioxo-16,25-dioxa-3-thia-10,22,28,31-tetrazahexacyclo[12.10.3.26,9.12,5.118,22.08,12]hentriaconta-2(31),4,6,8,11,29-hexaen-24-yl]-2-pyridin-2-ylcyclopropane-1-carboxamide is CCn1c(-c2cc([C@@H]3CCN4CCOCC4C3)cnc2[C@H](C)OC)c2c3cc(ccc31)-c1csc(n1)C1OCCC(C)(COC(=O)[C@@H]3CCCN(N3)C(=O)[C@H]1NC(=O)[C@@H]1C[C@H]1c1ccccn1)C2.[H][H].[H][H].

What is the InChIKey of molecular hydrogen;trans-(1R,2R)-N-[(18S,24S)-11-[5-[(8R)-1,3,4,6,7,8,9,9a-octahydropyrido[2,1-c][1,4]oxazin-8-yl]-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-10-ethyl-14-methyl-17,23-dioxo-16,25-dioxa-3-thia-10,22,28,31-tetrazahexacyclo[12.10.3.26,9.12,5.118,22.08,12]hentriaconta-2(31),4,6,8,11,29-hexaen-24-yl]-2-pyridin-2-ylcyclopropane-1-carboxamide?

The InChIKey is NNCXYQGFXVIHNZ-AJAXCWJXSA-N. The full InChI is InChI=1S/C52H62N8O7S.2H2/c1-5-59-43-12-11-32-22-36(43)39(46(59)38-23-33(26-54-44(38)30(2)64-4)31-13-17-58-18-20-65-27-34(58)21-31)25-52(3)14-19-66-47(49-55-42(32)28-68-49)45(50(62)60-16-8-10-41(57-60)51(63)67-29-52)56-48(61)37-24-35(37)40-9-6-7-15-53-40;;/h6-7,9,11-12,15,22-23,26,28,30-31,34-35,37,41,45,47,57H,5,8,10,13-14,16-21,24-25,27,29H2,1-4H3,(H,56,61);2*1H/t30-,31+,34?,35+,37+,41-,45-,47?,52?;;/m0../s1.

What are the key properties of molecular hydrogen;trans-(1R,2R)-N-[(18S,24S)-11-[5-[(8R)-1,3,4,6,7,8,9,9a-octahydropyrido[2,1-c][1,4]oxazin-8-yl]-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-10-ethyl-14-methyl-17,23-dioxo-16,25-dioxa-3-thia-10,22,28,31-tetrazahexacyclo[12.10.3.26,9.12,5.118,22.08,12]hentriaconta-2(31),4,6,8,11,29-hexaen-24-yl]-2-pyridin-2-ylcyclopropane-1-carboxamide?

molecular hydrogen;trans-(1R,2R)-N-[(18S,24S)-11-[5-[(8R)-1,3,4,6,7,8,9,9a-octahydropyrido[2,1-c][1,4]oxazin-8-yl]-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-10-ethyl-14-methyl-17,23-dioxo-16,25-dioxa-3-thia-10,22,28,31-tetrazahexacyclo[12.10.3.26,9.12,5.118,22.08,12]hentriaconta-2(31),4,6,8,11,29-hexaen-24-yl]-2-pyridin-2-ylcyclopropane-1-carboxamide has a molecular weight of 947.22 g/mol, XLogP of 7.37, 8 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for molecular hydrogen;trans-(1R,2R)-N-[(18S,24S)-11-[5-[(8R)-1,3,4,6,7,8,9,9a-octahydropyrido[2,1-c][1,4]oxazin-8-yl]-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-10-ethyl-14-methyl-17,23-dioxo-16,25-dioxa-3-thia-10,22,28,31-tetrazahexacyclo[12.10.3.26,9.12,5.118,22.08,12]hentriaconta-2(31),4,6,8,11,29-hexaen-24-yl]-2-pyridin-2-ylcyclopropane-1-carboxamide is sourced from PubChem (CID 176980164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).