[3-[(5S)-5-amino-13-oxa-9-azadispiro[3.1.56.24]tridecan-9-yl]-6-[[(4S,6S)-4-(methoxymethyl)-8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-10-yl]sulfanyl]pyrazin-2-yl]methanol;formic acid

C29H40N6O6S — CID 161186853

About [3-[(5S)-5-amino-13-oxa-9-azadispiro[3.1.56.24]tridecan-9-yl]-6-[[(4S,6S)-4-(methoxymethyl)-8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-10-yl]sulfanyl]pyrazin-2-yl]methanol;formic acid

[3-[(5S)-5-amino-13-oxa-9-azadispiro[3.1.56.24]tridecan-9-yl]-6-[[(4S,6S)-4-(methoxymethyl)-8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-10-yl]sulfanyl]pyrazin-2-yl]methanol;formic acid (PubChem CID 161186853) has the molecular formula C29H40N6O6S and a molecular weight of 600.74 g/mol. Its IUPAC name is [3-[(5S)-5-amino-13-oxa-9-azadispiro[3.1.56.24]tridecan-9-yl]-6-[[(4S,6S)-4-(methoxymethyl)-8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-10-yl]sulfanyl]pyrazin-2-yl]methanol;formic acid.

Molecular Properties

• Compound Name: [3-[(5S)-5-amino-13-oxa-9-azadispiro[3.1.56.24]tridecan-9-yl]-6-[[(4S,6S)-4-(methoxymethyl)-8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-10-yl]sulfanyl]pyrazin-2-yl]methanol;formic acid
• PubChem CID: 161186853
• Molecular Formula: C29H40N6O6S
• Molecular Weight: 600.74 g/mol
• Exact Mass: 600.27
• IUPAC Name: [3-[(5S)-5-amino-13-oxa-9-azadispiro[3.1.56.24]tridecan-9-yl]-6-[[(4S,6S)-4-(methoxymethyl)-8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-10-yl]sulfanyl]pyrazin-2-yl]methanol;formic acid
• SMILES: COC[C@H]1C[C@H]2COc3c(Sc4cnc(N5CCC6(CC5)COC5(CCC5)[C@H]6N)c(CO)n4)ccnc3N2C1.O=CO
• InChI: InChI=1S/C28H38N6O4S.CH2O2/c1-36-15-18-11-19-16-37-23-21(3-8-30-25(23)34(19)13-18)39-22-12-31-24(20(14-35)32-22)33-9-6-27(7-10-33)17-38-28(26(27)29)4-2-5-28;2-1-3/h3,8,12,18-19,26,35H,2,4-7,9-11,13-17,29H2,1H3;1H,(H,2,3)/t18-,19-,26-;/m0./s1
• InChIKey: UTERIDBVVKPYND-ARDAOUDLSA-N
• XLogP: 2.32
• TPSA: 156.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.74
LogP ≤ 5	2.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-[(5S)-5-amino-13-oxa-9-azadispiro[3.1.56.24]tridecan-9-yl]-6-[[(4S,6S)-4-(methoxymethyl)-8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-10-yl]sulfanyl]pyrazin-2-yl]methanol;formic acid?

The IUPAC name of [3-[(5S)-5-amino-13-oxa-9-azadispiro[3.1.56.24]tridecan-9-yl]-6-[[(4S,6S)-4-(methoxymethyl)-8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-10-yl]sulfanyl]pyrazin-2-yl]methanol;formic acid (CID 161186853) is [3-[(5S)-5-amino-13-oxa-9-azadispiro[3.1.56.24]tridecan-9-yl]-6-[[(4S,6S)-4-(methoxymethyl)-8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-10-yl]sulfanyl]pyrazin-2-yl]methanol;formic acid.

What is the SMILES notation for [3-[(5S)-5-amino-13-oxa-9-azadispiro[3.1.56.24]tridecan-9-yl]-6-[[(4S,6S)-4-(methoxymethyl)-8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-10-yl]sulfanyl]pyrazin-2-yl]methanol;formic acid?

The canonical SMILES for [3-[(5S)-5-amino-13-oxa-9-azadispiro[3.1.56.24]tridecan-9-yl]-6-[[(4S,6S)-4-(methoxymethyl)-8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-10-yl]sulfanyl]pyrazin-2-yl]methanol;formic acid is COC[C@H]1C[C@H]2COc3c(Sc4cnc(N5CCC6(CC5)COC5(CCC5)[C@H]6N)c(CO)n4)ccnc3N2C1.O=CO.

What is the InChIKey of [3-[(5S)-5-amino-13-oxa-9-azadispiro[3.1.56.24]tridecan-9-yl]-6-[[(4S,6S)-4-(methoxymethyl)-8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-10-yl]sulfanyl]pyrazin-2-yl]methanol;formic acid?

The InChIKey is UTERIDBVVKPYND-ARDAOUDLSA-N. The full InChI is InChI=1S/C28H38N6O4S.CH2O2/c1-36-15-18-11-19-16-37-23-21(3-8-30-25(23)34(19)13-18)39-22-12-31-24(20(14-35)32-22)33-9-6-27(7-10-33)17-38-28(26(27)29)4-2-5-28;2-1-3/h3,8,12,18-19,26,35H,2,4-7,9-11,13-17,29H2,1H3;1H,(H,2,3)/t18-,19-,26-;/m0./s1.

What are the key properties of [3-[(5S)-5-amino-13-oxa-9-azadispiro[3.1.56.24]tridecan-9-yl]-6-[[(4S,6S)-4-(methoxymethyl)-8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-10-yl]sulfanyl]pyrazin-2-yl]methanol;formic acid?

[3-[(5S)-5-amino-13-oxa-9-azadispiro[3.1.56.24]tridecan-9-yl]-6-[[(4S,6S)-4-(methoxymethyl)-8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-10-yl]sulfanyl]pyrazin-2-yl]methanol;formic acid has a molecular weight of 600.74 g/mol, XLogP of 2.32, 6 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(5S)-5-amino-13-oxa-9-azadispiro[3.1.56.24]tridecan-9-yl]-6-[[(4S,6S)-4-(methoxymethyl)-8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-10-yl]sulfanyl]pyrazin-2-yl]methanol;formic acid is sourced from PubChem (CID 161186853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).