(2S)-1-[(9R,17E)-10-cyclopropyl-15-ethoxy-3-(methoxymethyl)-5,9-dimethyl-7-oxa-4,5,10,13,14,20,21,23-octazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12(16),14,17,19(26),21,23-nonaen-13-yl]propan-2-ol

C29H38N8O4 — CID 177342119

About (2S)-1-[(9R,17E)-10-cyclopropyl-15-ethoxy-3-(methoxymethyl)-5,9-dimethyl-7-oxa-4,5,10,13,14,20,21,23-octazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12(16),14,17,19(26),21,23-nonaen-13-yl]propan-2-ol

(2S)-1-[(9R,17E)-10-cyclopropyl-15-ethoxy-3-(methoxymethyl)-5,9-dimethyl-7-oxa-4,5,10,13,14,20,21,23-octazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12(16),14,17,19(26),21,23-nonaen-13-yl]propan-2-ol (PubChem CID 177342119) has the molecular formula C29H38N8O4 and a molecular weight of 562.68 g/mol. Its IUPAC name is (2S)-1-[(9R,17E)-10-cyclopropyl-15-ethoxy-3-(methoxymethyl)-5,9-dimethyl-7-oxa-4,5,10,13,14,20,21,23-octazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12(16),14,17,19(26),21,23-nonaen-13-yl]propan-2-ol.

Molecular Properties

• Compound Name: (2S)-1-[(9R,17E)-10-cyclopropyl-15-ethoxy-3-(methoxymethyl)-5,9-dimethyl-7-oxa-4,5,10,13,14,20,21,23-octazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12(16),14,17,19(26),21,23-nonaen-13-yl]propan-2-ol
• PubChem CID: 177342119
• Molecular Formula: C29H38N8O4
• Molecular Weight: 562.68 g/mol
• Exact Mass: 562.30
• IUPAC Name: (2S)-1-[(9R,17E)-10-cyclopropyl-15-ethoxy-3-(methoxymethyl)-5,9-dimethyl-7-oxa-4,5,10,13,14,20,21,23-octazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12(16),14,17,19(26),21,23-nonaen-13-yl]propan-2-ol
• SMILES: CCOc1nn(C[C@H](C)O)c2c1/C=C/c1[nH]nc3ncc(cc13)-c1c(COC)nn(C)c1OC[C@@H](C)N(C1CC1)C2
• InChI: InChI=1S/C29H38N8O4/c1-6-40-28-21-9-10-23-22-11-19(12-30-27(22)32-31-23)26-24(16-39-5)33-35(4)29(26)41-15-17(2)36(20-7-8-20)14-25(21)37(34-28)13-18(3)38/h9-12,17-18,20,38H,6-8,13-16H2,1-5H3,(H,30,31,32)/b10-9+/t17-,18+/m1/s1
• InChIKey: LJSRNTJQPCGDMB-UIVAWZFMSA-N
• XLogP: 3.40
• TPSA: 128.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.68
LogP ≤ 5	3.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(9R,17E)-10-cyclopropyl-15-ethoxy-3-(methoxymethyl)-5,9-dimethyl-7-oxa-4,5,10,13,14,20,21,23-octazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12(16),14,17,19(26),21,23-nonaen-13-yl]propan-2-ol?

The IUPAC name of (2S)-1-[(9R,17E)-10-cyclopropyl-15-ethoxy-3-(methoxymethyl)-5,9-dimethyl-7-oxa-4,5,10,13,14,20,21,23-octazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12(16),14,17,19(26),21,23-nonaen-13-yl]propan-2-ol (CID 177342119) is (2S)-1-[(9R,17E)-10-cyclopropyl-15-ethoxy-3-(methoxymethyl)-5,9-dimethyl-7-oxa-4,5,10,13,14,20,21,23-octazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12(16),14,17,19(26),21,23-nonaen-13-yl]propan-2-ol.

What is the SMILES notation for (2S)-1-[(9R,17E)-10-cyclopropyl-15-ethoxy-3-(methoxymethyl)-5,9-dimethyl-7-oxa-4,5,10,13,14,20,21,23-octazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12(16),14,17,19(26),21,23-nonaen-13-yl]propan-2-ol?

The canonical SMILES for (2S)-1-[(9R,17E)-10-cyclopropyl-15-ethoxy-3-(methoxymethyl)-5,9-dimethyl-7-oxa-4,5,10,13,14,20,21,23-octazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12(16),14,17,19(26),21,23-nonaen-13-yl]propan-2-ol is CCOc1nn(C[C@H](C)O)c2c1/C=C/c1[nH]nc3ncc(cc13)-c1c(COC)nn(C)c1OC[C@@H](C)N(C1CC1)C2.

What is the InChIKey of (2S)-1-[(9R,17E)-10-cyclopropyl-15-ethoxy-3-(methoxymethyl)-5,9-dimethyl-7-oxa-4,5,10,13,14,20,21,23-octazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12(16),14,17,19(26),21,23-nonaen-13-yl]propan-2-ol?

The InChIKey is LJSRNTJQPCGDMB-UIVAWZFMSA-N. The full InChI is InChI=1S/C29H38N8O4/c1-6-40-28-21-9-10-23-22-11-19(12-30-27(22)32-31-23)26-24(16-39-5)33-35(4)29(26)41-15-17(2)36(20-7-8-20)14-25(21)37(34-28)13-18(3)38/h9-12,17-18,20,38H,6-8,13-16H2,1-5H3,(H,30,31,32)/b10-9+/t17-,18+/m1/s1.

What are the key properties of (2S)-1-[(9R,17E)-10-cyclopropyl-15-ethoxy-3-(methoxymethyl)-5,9-dimethyl-7-oxa-4,5,10,13,14,20,21,23-octazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12(16),14,17,19(26),21,23-nonaen-13-yl]propan-2-ol?

(2S)-1-[(9R,17E)-10-cyclopropyl-15-ethoxy-3-(methoxymethyl)-5,9-dimethyl-7-oxa-4,5,10,13,14,20,21,23-octazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12(16),14,17,19(26),21,23-nonaen-13-yl]propan-2-ol has a molecular weight of 562.68 g/mol, XLogP of 3.40, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[(9R,17E)-10-cyclopropyl-15-ethoxy-3-(methoxymethyl)-5,9-dimethyl-7-oxa-4,5,10,13,14,20,21,23-octazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12(16),14,17,19(26),21,23-nonaen-13-yl]propan-2-ol is sourced from PubChem (CID 177342119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).