(2S)-2-[(8S,17E)-15-ethoxy-3,5,8,10-tetramethyl-7-oxa-4,5,10,13,14,20,21,24-octazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(24),2(6),3,12(16),14,17,19,22,25-nonaen-13-yl]-N-methylpropan-1-amine

C27H37N9O2 — CID 172573733

About (2S)-2-[(8S,17E)-15-ethoxy-3,5,8,10-tetramethyl-7-oxa-4,5,10,13,14,20,21,24-octazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(24),2(6),3,12(16),14,17,19,22,25-nonaen-13-yl]-N-methylpropan-1-amine

(2S)-2-[(8S,17E)-15-ethoxy-3,5,8,10-tetramethyl-7-oxa-4,5,10,13,14,20,21,24-octazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(24),2(6),3,12(16),14,17,19,22,25-nonaen-13-yl]-N-methylpropan-1-amine (PubChem CID 172573733) has the molecular formula C27H37N9O2 and a molecular weight of 519.65 g/mol. Its IUPAC name is (2S)-2-[(8S,17E)-15-ethoxy-3,5,8,10-tetramethyl-7-oxa-4,5,10,13,14,20,21,24-octazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(24),2(6),3,12(16),14,17,19,22,25-nonaen-13-yl]-N-methylpropan-1-amine.

Molecular Properties

• Compound Name: (2S)-2-[(8S,17E)-15-ethoxy-3,5,8,10-tetramethyl-7-oxa-4,5,10,13,14,20,21,24-octazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(24),2(6),3,12(16),14,17,19,22,25-nonaen-13-yl]-N-methylpropan-1-amine
• PubChem CID: 172573733
• Molecular Formula: C27H37N9O2
• Molecular Weight: 519.65 g/mol
• Exact Mass: 519.31
• IUPAC Name: (2S)-2-[(8S,17E)-15-ethoxy-3,5,8,10-tetramethyl-7-oxa-4,5,10,13,14,20,21,24-octazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(24),2(6),3,12(16),14,17,19,22,25-nonaen-13-yl]-N-methylpropan-1-amine
• SMILES: CCOc1nn([C@@H](C)CNC)c2c1/C=C/c1n[nH]c3cnc(cc13)-c1c(C)nn(C)c1O[C@@H](C)CN(C)C2
• InChI: InChI=1S/C27H37N9O2/c1-8-37-26-19-9-10-21-20-11-22(29-13-23(20)31-30-21)25-18(4)32-35(7)27(25)38-17(3)14-34(6)15-24(19)36(33-26)16(2)12-28-5/h9-11,13,16-17,28H,8,12,14-15H2,1-7H3,(H,30,31)/b10-9+/t16-,17-/m0/s1
• InChIKey: HBQWPOOJBHZDDB-RJCHQFKYSA-N
• XLogP: 3.43
• TPSA: 110.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.65
LogP ≤ 5	3.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(8S,17E)-15-ethoxy-3,5,8,10-tetramethyl-7-oxa-4,5,10,13,14,20,21,24-octazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(24),2(6),3,12(16),14,17,19,22,25-nonaen-13-yl]-N-methylpropan-1-amine?

The IUPAC name of (2S)-2-[(8S,17E)-15-ethoxy-3,5,8,10-tetramethyl-7-oxa-4,5,10,13,14,20,21,24-octazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(24),2(6),3,12(16),14,17,19,22,25-nonaen-13-yl]-N-methylpropan-1-amine (CID 172573733) is (2S)-2-[(8S,17E)-15-ethoxy-3,5,8,10-tetramethyl-7-oxa-4,5,10,13,14,20,21,24-octazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(24),2(6),3,12(16),14,17,19,22,25-nonaen-13-yl]-N-methylpropan-1-amine.

What is the SMILES notation for (2S)-2-[(8S,17E)-15-ethoxy-3,5,8,10-tetramethyl-7-oxa-4,5,10,13,14,20,21,24-octazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(24),2(6),3,12(16),14,17,19,22,25-nonaen-13-yl]-N-methylpropan-1-amine?

The canonical SMILES for (2S)-2-[(8S,17E)-15-ethoxy-3,5,8,10-tetramethyl-7-oxa-4,5,10,13,14,20,21,24-octazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(24),2(6),3,12(16),14,17,19,22,25-nonaen-13-yl]-N-methylpropan-1-amine is CCOc1nn([C@@H](C)CNC)c2c1/C=C/c1n[nH]c3cnc(cc13)-c1c(C)nn(C)c1O[C@@H](C)CN(C)C2.

What is the InChIKey of (2S)-2-[(8S,17E)-15-ethoxy-3,5,8,10-tetramethyl-7-oxa-4,5,10,13,14,20,21,24-octazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(24),2(6),3,12(16),14,17,19,22,25-nonaen-13-yl]-N-methylpropan-1-amine?

The InChIKey is HBQWPOOJBHZDDB-RJCHQFKYSA-N. The full InChI is InChI=1S/C27H37N9O2/c1-8-37-26-19-9-10-21-20-11-22(29-13-23(20)31-30-21)25-18(4)32-35(7)27(25)38-17(3)14-34(6)15-24(19)36(33-26)16(2)12-28-5/h9-11,13,16-17,28H,8,12,14-15H2,1-7H3,(H,30,31)/b10-9+/t16-,17-/m0/s1.

What are the key properties of (2S)-2-[(8S,17E)-15-ethoxy-3,5,8,10-tetramethyl-7-oxa-4,5,10,13,14,20,21,24-octazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(24),2(6),3,12(16),14,17,19,22,25-nonaen-13-yl]-N-methylpropan-1-amine?

(2S)-2-[(8S,17E)-15-ethoxy-3,5,8,10-tetramethyl-7-oxa-4,5,10,13,14,20,21,24-octazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(24),2(6),3,12(16),14,17,19,22,25-nonaen-13-yl]-N-methylpropan-1-amine has a molecular weight of 519.65 g/mol, XLogP of 3.43, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(8S,17E)-15-ethoxy-3,5,8,10-tetramethyl-7-oxa-4,5,10,13,14,20,21,24-octazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(24),2(6),3,12(16),14,17,19,22,25-nonaen-13-yl]-N-methylpropan-1-amine is sourced from PubChem (CID 172573733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).