[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-9-thia-2,3,5,7-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7,11-pentaen-11-yl] propanoate

C30H38N6O7S — CID 90727829

About [6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-9-thia-2,3,5,7-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7,11-pentaen-11-yl] propanoate

[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-9-thia-2,3,5,7-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7,11-pentaen-11-yl] propanoate (PubChem CID 90727829) has the molecular formula C30H38N6O7S and a molecular weight of 626.74 g/mol. Its IUPAC name is [6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-9-thia-2,3,5,7-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7,11-pentaen-11-yl] propanoate.

Molecular Properties

• Compound Name: [6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-9-thia-2,3,5,7-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7,11-pentaen-11-yl] propanoate
• PubChem CID: 90727829
• Molecular Formula: C30H38N6O7S
• Molecular Weight: 626.74 g/mol
• Exact Mass: 626.25
• IUPAC Name: [6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-9-thia-2,3,5,7-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7,11-pentaen-11-yl] propanoate
• SMILES: CCC(=O)OC1=Cc2nn(Cc3ncc(C)c(OC)c3C)c3nc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)nc(c23)SC1
• InChI: InChI=1S/C30H38N6O7S/c1-11-21(37)41-18-12-19-22-24(35(34-19)14-20-17(3)23(40-10)16(2)13-31-20)32-26(33-25(22)44-15-18)36(27(38)42-29(4,5)6)28(39)43-30(7,8)9/h12-13H,11,14-15H2,1-10H3
• InChIKey: QLSPLUGBCCTQRY-UHFFFAOYSA-N
• XLogP: 5.97
• TPSA: 147.86 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	626.74
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-9-thia-2,3,5,7-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7,11-pentaen-11-yl] propanoate?

The IUPAC name of [6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-9-thia-2,3,5,7-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7,11-pentaen-11-yl] propanoate (CID 90727829) is [6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-9-thia-2,3,5,7-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7,11-pentaen-11-yl] propanoate.

What is the SMILES notation for [6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-9-thia-2,3,5,7-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7,11-pentaen-11-yl] propanoate?

The canonical SMILES for [6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-9-thia-2,3,5,7-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7,11-pentaen-11-yl] propanoate is CCC(=O)OC1=Cc2nn(Cc3ncc(C)c(OC)c3C)c3nc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)nc(c23)SC1.

What is the InChIKey of [6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-9-thia-2,3,5,7-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7,11-pentaen-11-yl] propanoate?

The InChIKey is QLSPLUGBCCTQRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38N6O7S/c1-11-21(37)41-18-12-19-22-24(35(34-19)14-20-17(3)23(40-10)16(2)13-31-20)32-26(33-25(22)44-15-18)36(27(38)42-29(4,5)6)28(39)43-30(7,8)9/h12-13H,11,14-15H2,1-10H3.

What are the key properties of [6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-9-thia-2,3,5,7-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7,11-pentaen-11-yl] propanoate?

[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-9-thia-2,3,5,7-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7,11-pentaen-11-yl] propanoate has a molecular weight of 626.74 g/mol, XLogP of 5.97, 6 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-9-thia-2,3,5,7-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7,11-pentaen-11-yl] propanoate is sourced from PubChem (CID 90727829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).