2-[3-[[(3S,8S)-8-[[6-(azepan-1-yl)-19-(methoxymethoxy)-12-methyl-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]-1,2-oxazol-5-yl]-3-methylbutanoic acid

C44H52N6O7 — CID 169000455

About 2-[3-[[(3S,8S)-8-[[6-(azepan-1-yl)-19-(methoxymethoxy)-12-methyl-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]-1,2-oxazol-5-yl]-3-methylbutanoic acid

2-[3-[[(3S,8S)-8-[[6-(azepan-1-yl)-19-(methoxymethoxy)-12-methyl-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]-1,2-oxazol-5-yl]-3-methylbutanoic acid (PubChem CID 169000455) has the molecular formula C44H52N6O7 and a molecular weight of 776.93 g/mol. Its IUPAC name is 2-[3-[[(3S,8S)-8-[[6-(azepan-1-yl)-19-(methoxymethoxy)-12-methyl-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]-1,2-oxazol-5-yl]-3-methylbutanoic acid.

Molecular Properties

• Compound Name: 2-[3-[[(3S,8S)-8-[[6-(azepan-1-yl)-19-(methoxymethoxy)-12-methyl-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]-1,2-oxazol-5-yl]-3-methylbutanoic acid
• PubChem CID: 169000455
• Molecular Formula: C44H52N6O7
• Molecular Weight: 776.93 g/mol
• Exact Mass: 776.39
• IUPAC Name: 2-[3-[[(3S,8S)-8-[[6-(azepan-1-yl)-19-(methoxymethoxy)-12-methyl-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]-1,2-oxazol-5-yl]-3-methylbutanoic acid
• SMILES: COCOc1cc2c3c(cccc3c1)C(C)c1c-2ncc2c(N3CCCCCC3)nc(OC[C@@]34CCCN3[C@H](COc3cc(C(C(=O)O)C(C)C)on3)CC4)nc12
• InChI: InChI=1S/C44H52N6O7/c1-26(2)36(42(51)52)34-21-35(48-57-34)54-23-29-13-15-44(14-10-18-50(29)44)24-55-43-46-40-33(41(47-43)49-16-7-5-6-8-17-49)22-45-39-32-20-30(56-25-53-4)19-28-11-9-12-31(38(28)32)27(3)37(39)40/h9,11-12,19-22,26-27,29,36H,5-8,10,13-18,23-25H2,1-4H3,(H,51,52)/t27?,29-,36?,44-/m0/s1
• InChIKey: SWAIGSVPTCGBGO-CSJQJXMLSA-N
• XLogP: 7.94
• TPSA: 145.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	776.93
LogP ≤ 5	7.94
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-[3-[[(3S,8S)-8-[[6-(azepan-1-yl)-19-(methoxymethoxy)-12-methyl-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]-1,2-oxazol-5-yl]-3-methylbutanoic acid?

The IUPAC name of 2-[3-[[(3S,8S)-8-[[6-(azepan-1-yl)-19-(methoxymethoxy)-12-methyl-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]-1,2-oxazol-5-yl]-3-methylbutanoic acid (CID 169000455) is 2-[3-[[(3S,8S)-8-[[6-(azepan-1-yl)-19-(methoxymethoxy)-12-methyl-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]-1,2-oxazol-5-yl]-3-methylbutanoic acid.

What is the SMILES notation for 2-[3-[[(3S,8S)-8-[[6-(azepan-1-yl)-19-(methoxymethoxy)-12-methyl-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]-1,2-oxazol-5-yl]-3-methylbutanoic acid?

The canonical SMILES for 2-[3-[[(3S,8S)-8-[[6-(azepan-1-yl)-19-(methoxymethoxy)-12-methyl-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]-1,2-oxazol-5-yl]-3-methylbutanoic acid is COCOc1cc2c3c(cccc3c1)C(C)c1c-2ncc2c(N3CCCCCC3)nc(OC[C@@]34CCCN3[C@H](COc3cc(C(C(=O)O)C(C)C)on3)CC4)nc12.

What is the InChIKey of 2-[3-[[(3S,8S)-8-[[6-(azepan-1-yl)-19-(methoxymethoxy)-12-methyl-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]-1,2-oxazol-5-yl]-3-methylbutanoic acid?

The InChIKey is SWAIGSVPTCGBGO-CSJQJXMLSA-N. The full InChI is InChI=1S/C44H52N6O7/c1-26(2)36(42(51)52)34-21-35(48-57-34)54-23-29-13-15-44(14-10-18-50(29)44)24-55-43-46-40-33(41(47-43)49-16-7-5-6-8-17-49)22-45-39-32-20-30(56-25-53-4)19-28-11-9-12-31(38(28)32)27(3)37(39)40/h9,11-12,19-22,26-27,29,36H,5-8,10,13-18,23-25H2,1-4H3,(H,51,52)/t27?,29-,36?,44-/m0/s1.

What are the key properties of 2-[3-[[(3S,8S)-8-[[6-(azepan-1-yl)-19-(methoxymethoxy)-12-methyl-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]-1,2-oxazol-5-yl]-3-methylbutanoic acid?

2-[3-[[(3S,8S)-8-[[6-(azepan-1-yl)-19-(methoxymethoxy)-12-methyl-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]-1,2-oxazol-5-yl]-3-methylbutanoic acid has a molecular weight of 776.93 g/mol, XLogP of 7.94, 13 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[[(3S,8S)-8-[[6-(azepan-1-yl)-19-(methoxymethoxy)-12-methyl-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]-1,2-oxazol-5-yl]-3-methylbutanoic acid is sourced from PubChem (CID 169000455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).