methyl N-[(1S)-1-[(2R,6R)-2,6-dimethyloxan-4-yl]-2-[(2S,3S,5S)-5-[17-[2-[(2S,4S,5S)-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]-2,3-dimethylpyrrolidin-1-yl]-2-oxoethyl]carbamate

C55H70N8O9 — CID 90244698

About methyl N-[(1S)-1-[(2R,6R)-2,6-dimethyloxan-4-yl]-2-[(2S,3S,5S)-5-[17-[2-[(2S,4S,5S)-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]-2,3-dimethylpyrrolidin-1-yl]-2-oxoethyl]carbamate

methyl N-[(1S)-1-[(2R,6R)-2,6-dimethyloxan-4-yl]-2-[(2S,3S,5S)-5-[17-[2-[(2S,4S,5S)-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]-2,3-dimethylpyrrolidin-1-yl]-2-oxoethyl]carbamate (PubChem CID 90244698) has the molecular formula C55H70N8O9 and a molecular weight of 987.21 g/mol. Its IUPAC name is methyl N-[(1S)-1-[(2R,6R)-2,6-dimethyloxan-4-yl]-2-[(2S,3S,5S)-5-[17-[2-[(2S,4S,5S)-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]-2,3-dimethylpyrrolidin-1-yl]-2-oxoethyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(1S)-1-[(2R,6R)-2,6-dimethyloxan-4-yl]-2-[(2S,3S,5S)-5-[17-[2-[(2S,4S,5S)-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]-2,3-dimethylpyrrolidin-1-yl]-2-oxoethyl]carbamate
• PubChem CID: 90244698
• Molecular Formula: C55H70N8O9
• Molecular Weight: 987.21 g/mol
• Exact Mass: 986.53
• IUPAC Name: methyl N-[(1S)-1-[(2R,6R)-2,6-dimethyloxan-4-yl]-2-[(2S,3S,5S)-5-[17-[2-[(2S,4S,5S)-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]-2,3-dimethylpyrrolidin-1-yl]-2-oxoethyl]carbamate
• SMILES: 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](C)N7C(=O)[C@@H](NC(=O)OC)C7C[C@@H](C)O[C@H](C)C7)nc65)cc3-4)[nH]2)C[C@H](C)[C@@H]1C)C1C[C@@H](C)O[C@H](C)C1
• InChI: InChI=1S/C55H70N8O9/c1-26-15-44(62(32(26)7)52(64)47(60-54(66)68-9)36-17-28(3)71-29(4)18-36)50-56-24-43(58-50)35-11-13-39-38(21-35)25-70-46-23-40-34(22-41(39)46)12-14-42-49(40)59-51(57-42)45-16-27(2)33(8)63(45)53(65)48(61-55(67)69-10)37-19-30(5)72-31(6)20-37/h11-14,21-24,26-33,36-37,44-45,47-48H,15-20,25H2,1-10H3,(H,56,58)(H,57,59)(H,60,66)(H,61,67)/t26-,27-,28+,29+,30+,31+,32-,33-,44-,45-,47-,48-/m0/s1
• InChIKey: HVHAUAFRWOYMCI-WMKLGDPHSA-N
• XLogP: 9.12
• TPSA: 202.33 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	987.21
LogP ≤ 5	9.12
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of methyl N-[(1S)-1-[(2R,6R)-2,6-dimethyloxan-4-yl]-2-[(2S,3S,5S)-5-[17-[2-[(2S,4S,5S)-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]-2,3-dimethylpyrrolidin-1-yl]-2-oxoethyl]carbamate?

The IUPAC name of methyl N-[(1S)-1-[(2R,6R)-2,6-dimethyloxan-4-yl]-2-[(2S,3S,5S)-5-[17-[2-[(2S,4S,5S)-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]-2,3-dimethylpyrrolidin-1-yl]-2-oxoethyl]carbamate (CID 90244698) is methyl N-[(1S)-1-[(2R,6R)-2,6-dimethyloxan-4-yl]-2-[(2S,3S,5S)-5-[17-[2-[(2S,4S,5S)-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]-2,3-dimethylpyrrolidin-1-yl]-2-oxoethyl]carbamate.

What is the SMILES notation for methyl N-[(1S)-1-[(2R,6R)-2,6-dimethyloxan-4-yl]-2-[(2S,3S,5S)-5-[17-[2-[(2S,4S,5S)-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]-2,3-dimethylpyrrolidin-1-yl]-2-oxoethyl]carbamate?

The canonical SMILES for methyl N-[(1S)-1-[(2R,6R)-2,6-dimethyloxan-4-yl]-2-[(2S,3S,5S)-5-[17-[2-[(2S,4S,5S)-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]-2,3-dimethylpyrrolidin-1-yl]-2-oxoethyl]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](C)N7C(=O)[C@@H](NC(=O)OC)C7C[C@@H](C)O[C@H](C)C7)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-[(1S)-1-[(2R,6R)-2,6-dimethyloxan-4-yl]-2-[(2S,3S,5S)-5-[17-[2-[(2S,4S,5S)-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]-2,3-dimethylpyrrolidin-1-yl]-2-oxoethyl]carbamate?

The InChIKey is HVHAUAFRWOYMCI-WMKLGDPHSA-N. The full InChI is InChI=1S/C55H70N8O9/c1-26-15-44(62(32(26)7)52(64)47(60-54(66)68-9)36-17-28(3)71-29(4)18-36)50-56-24-43(58-50)35-11-13-39-38(21-35)25-70-46-23-40-34(22-41(39)46)12-14-42-49(40)59-51(57-42)45-16-27(2)33(8)63(45)53(65)48(61-55(67)69-10)37-19-30(5)72-31(6)20-37/h11-14,21-24,26-33,36-37,44-45,47-48H,15-20,25H2,1-10H3,(H,56,58)(H,57,59)(H,60,66)(H,61,67)/t26-,27-,28+,29+,30+,31+,32-,33-,44-,45-,47-,48-/m0/s1.

What are the key properties of methyl N-[(1S)-1-[(2R,6R)-2,6-dimethyloxan-4-yl]-2-[(2S,3S,5S)-5-[17-[2-[(2S,4S,5S)-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]-2,3-dimethylpyrrolidin-1-yl]-2-oxoethyl]carbamate?

methyl N-[(1S)-1-[(2R,6R)-2,6-dimethyloxan-4-yl]-2-[(2S,3S,5S)-5-[17-[2-[(2S,4S,5S)-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]-2,3-dimethylpyrrolidin-1-yl]-2-oxoethyl]carbamate has a molecular weight of 987.21 g/mol, XLogP of 9.12, 9 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(1S)-1-[(2R,6R)-2,6-dimethyloxan-4-yl]-2-[(2S,3S,5S)-5-[17-[2-[(2S,4S,5S)-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]-2,3-dimethylpyrrolidin-1-yl]-2-oxoethyl]carbamate is sourced from PubChem (CID 90244698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).