2-[[(3S,8S)-8-[[19-(methoxymethoxy)-12-methyl-6-[8-[(2-methylpropan-2-yl)oxycarbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-3,7,9-triazapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaen-8-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methoxy]acetic acid

C43H52N6O8 — CID 170046087

About 2-[[(3S,8S)-8-[[19-(methoxymethoxy)-12-methyl-6-[8-[(2-methylpropan-2-yl)oxycarbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-3,7,9-triazapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaen-8-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methoxy]acetic acid

2-[[(3S,8S)-8-[[19-(methoxymethoxy)-12-methyl-6-[8-[(2-methylpropan-2-yl)oxycarbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-3,7,9-triazapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaen-8-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methoxy]acetic acid (PubChem CID 170046087) has the molecular formula C43H52N6O8 and a molecular weight of 780.92 g/mol. Its IUPAC name is 2-[[(3S,8S)-8-[[19-(methoxymethoxy)-12-methyl-6-[8-[(2-methylpropan-2-yl)oxycarbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-3,7,9-triazapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaen-8-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[[(3S,8S)-8-[[19-(methoxymethoxy)-12-methyl-6-[8-[(2-methylpropan-2-yl)oxycarbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-3,7,9-triazapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaen-8-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methoxy]acetic acid
• PubChem CID: 170046087
• Molecular Formula: C43H52N6O8
• Molecular Weight: 780.92 g/mol
• Exact Mass: 780.38
• IUPAC Name: 2-[[(3S,8S)-8-[[19-(methoxymethoxy)-12-methyl-6-[8-[(2-methylpropan-2-yl)oxycarbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-3,7,9-triazapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaen-8-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methoxy]acetic acid
• SMILES: COCOc1cc2c3c(cccc3c1)C(C)c1c-2ncc2c(N3CC4CCC(C3)N4C(=O)OC(C)(C)C)nc(OC[C@@]34CCCN3[C@H](COCC(=O)O)CC4)nc12
• InChI: InChI=1S/C43H52N6O8/c1-25-31-9-6-8-26-16-30(56-24-53-5)17-32(36(26)31)37-35(25)38-33(18-44-37)39(47-19-27-10-11-28(20-47)49(27)41(52)57-42(2,3)4)46-40(45-38)55-23-43-13-7-15-48(43)29(12-14-43)21-54-22-34(50)51/h6,8-9,16-18,25,27-29H,7,10-15,19-24H2,1-5H3,(H,50,51)/t25?,27?,28?,29-,43-/m0/s1
• InChIKey: YDIIAKCVRXHYFO-XCKPCFGISA-N
• XLogP: 6.36
• TPSA: 148.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	780.92
LogP ≤ 5	6.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[(3S,8S)-8-[[19-(methoxymethoxy)-12-methyl-6-[8-[(2-methylpropan-2-yl)oxycarbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-3,7,9-triazapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaen-8-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methoxy]acetic acid?

The IUPAC name of 2-[[(3S,8S)-8-[[19-(methoxymethoxy)-12-methyl-6-[8-[(2-methylpropan-2-yl)oxycarbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-3,7,9-triazapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaen-8-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methoxy]acetic acid (CID 170046087) is 2-[[(3S,8S)-8-[[19-(methoxymethoxy)-12-methyl-6-[8-[(2-methylpropan-2-yl)oxycarbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-3,7,9-triazapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaen-8-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methoxy]acetic acid.

What is the SMILES notation for 2-[[(3S,8S)-8-[[19-(methoxymethoxy)-12-methyl-6-[8-[(2-methylpropan-2-yl)oxycarbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-3,7,9-triazapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaen-8-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methoxy]acetic acid?

The canonical SMILES for 2-[[(3S,8S)-8-[[19-(methoxymethoxy)-12-methyl-6-[8-[(2-methylpropan-2-yl)oxycarbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-3,7,9-triazapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaen-8-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methoxy]acetic acid is COCOc1cc2c3c(cccc3c1)C(C)c1c-2ncc2c(N3CC4CCC(C3)N4C(=O)OC(C)(C)C)nc(OC[C@@]34CCCN3[C@H](COCC(=O)O)CC4)nc12.

What is the InChIKey of 2-[[(3S,8S)-8-[[19-(methoxymethoxy)-12-methyl-6-[8-[(2-methylpropan-2-yl)oxycarbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-3,7,9-triazapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaen-8-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methoxy]acetic acid?

The InChIKey is YDIIAKCVRXHYFO-XCKPCFGISA-N. The full InChI is InChI=1S/C43H52N6O8/c1-25-31-9-6-8-26-16-30(56-24-53-5)17-32(36(26)31)37-35(25)38-33(18-44-37)39(47-19-27-10-11-28(20-47)49(27)41(52)57-42(2,3)4)46-40(45-38)55-23-43-13-7-15-48(43)29(12-14-43)21-54-22-34(50)51/h6,8-9,16-18,25,27-29H,7,10-15,19-24H2,1-5H3,(H,50,51)/t25?,27?,28?,29-,43-/m0/s1.

What are the key properties of 2-[[(3S,8S)-8-[[19-(methoxymethoxy)-12-methyl-6-[8-[(2-methylpropan-2-yl)oxycarbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-3,7,9-triazapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaen-8-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methoxy]acetic acid?

2-[[(3S,8S)-8-[[19-(methoxymethoxy)-12-methyl-6-[8-[(2-methylpropan-2-yl)oxycarbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-3,7,9-triazapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaen-8-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methoxy]acetic acid has a molecular weight of 780.92 g/mol, XLogP of 6.36, 11 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(3S,8S)-8-[[19-(methoxymethoxy)-12-methyl-6-[8-[(2-methylpropan-2-yl)oxycarbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-3,7,9-triazapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaen-8-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methoxy]acetic acid is sourced from PubChem (CID 170046087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).