benzyl (5S)-2-[17-[2-[(2S,4S)-4-(methoxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-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]-5-methylpyrrolidine-1-carboxylate

C45H48N6O6 — CID 139477207

About benzyl (5S)-2-[17-[2-[(2S,4S)-4-(methoxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-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]-5-methylpyrrolidine-1-carboxylate

benzyl (5S)-2-[17-[2-[(2S,4S)-4-(methoxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-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]-5-methylpyrrolidine-1-carboxylate (PubChem CID 139477207) has the molecular formula C45H48N6O6 and a molecular weight of 768.92 g/mol. Its IUPAC name is benzyl (5S)-2-[17-[2-[(2S,4S)-4-(methoxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-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]-5-methylpyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: benzyl (5S)-2-[17-[2-[(2S,4S)-4-(methoxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-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]-5-methylpyrrolidine-1-carboxylate
• PubChem CID: 139477207
• Molecular Formula: C45H48N6O6
• Molecular Weight: 768.92 g/mol
• Exact Mass: 768.36
• IUPAC Name: benzyl (5S)-2-[17-[2-[(2S,4S)-4-(methoxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-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]-5-methylpyrrolidine-1-carboxylate
• SMILES: COC[C@H]1C[C@@H](c2ncc(-c3ccc4c(c3)COc3cc5c(ccc6[nH]c(C7CC[C@H](C)N7C(=O)OCc7ccccc7)nc65)cc3-4)[nH]2)N(C(=O)OC(C)(C)C)C1
• InChI: InChI=1S/C45H48N6O6/c1-26-11-16-37(51(26)44(53)56-24-27-9-7-6-8-10-27)42-47-35-15-13-29-19-34-32-14-12-30(18-31(32)25-55-39(34)20-33(29)40(35)49-42)36-21-46-41(48-36)38-17-28(23-54-5)22-50(38)43(52)57-45(2,3)4/h6-10,12-15,18-21,26,28,37-38H,11,16-17,22-25H2,1-5H3,(H,46,48)(H,47,49)/t26-,28-,37?,38-/m0/s1
• InChIKey: RYDUAIDTLDYCSU-OHNFVIAWSA-N
• XLogP: 9.47
• TPSA: 134.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	768.92
LogP ≤ 5	9.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of benzyl (5S)-2-[17-[2-[(2S,4S)-4-(methoxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-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]-5-methylpyrrolidine-1-carboxylate?

The IUPAC name of benzyl (5S)-2-[17-[2-[(2S,4S)-4-(methoxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-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]-5-methylpyrrolidine-1-carboxylate (CID 139477207) is benzyl (5S)-2-[17-[2-[(2S,4S)-4-(methoxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-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]-5-methylpyrrolidine-1-carboxylate.

What is the SMILES notation for benzyl (5S)-2-[17-[2-[(2S,4S)-4-(methoxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-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]-5-methylpyrrolidine-1-carboxylate?

The canonical SMILES for benzyl (5S)-2-[17-[2-[(2S,4S)-4-(methoxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-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]-5-methylpyrrolidine-1-carboxylate is COC[C@H]1C[C@@H](c2ncc(-c3ccc4c(c3)COc3cc5c(ccc6[nH]c(C7CC[C@H](C)N7C(=O)OCc7ccccc7)nc65)cc3-4)[nH]2)N(C(=O)OC(C)(C)C)C1.

What is the InChIKey of benzyl (5S)-2-[17-[2-[(2S,4S)-4-(methoxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-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]-5-methylpyrrolidine-1-carboxylate?

The InChIKey is RYDUAIDTLDYCSU-OHNFVIAWSA-N. The full InChI is InChI=1S/C45H48N6O6/c1-26-11-16-37(51(26)44(53)56-24-27-9-7-6-8-10-27)42-47-35-15-13-29-19-34-32-14-12-30(18-31(32)25-55-39(34)20-33(29)40(35)49-42)36-21-46-41(48-36)38-17-28(23-54-5)22-50(38)43(52)57-45(2,3)4/h6-10,12-15,18-21,26,28,37-38H,11,16-17,22-25H2,1-5H3,(H,46,48)(H,47,49)/t26-,28-,37?,38-/m0/s1.

What are the key properties of benzyl (5S)-2-[17-[2-[(2S,4S)-4-(methoxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-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]-5-methylpyrrolidine-1-carboxylate?

benzyl (5S)-2-[17-[2-[(2S,4S)-4-(methoxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-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]-5-methylpyrrolidine-1-carboxylate has a molecular weight of 768.92 g/mol, XLogP of 9.47, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (5S)-2-[17-[2-[(2S,4S)-4-(methoxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-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]-5-methylpyrrolidine-1-carboxylate is sourced from PubChem (CID 139477207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).