(17E)-10-ethyl-13-[(2S)-1-hydroxypropan-2-yl]-N,5,8-trimethyl-15-propan-2-yloxy-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-nonaene-3-carboxamide

C29H39N9O4 — CID 177341903

About (17E)-10-ethyl-13-[(2S)-1-hydroxypropan-2-yl]-N,5,8-trimethyl-15-propan-2-yloxy-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-nonaene-3-carboxamide

(17E)-10-ethyl-13-[(2S)-1-hydroxypropan-2-yl]-N,5,8-trimethyl-15-propan-2-yloxy-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-nonaene-3-carboxamide (PubChem CID 177341903) has the molecular formula C29H39N9O4 and a molecular weight of 577.69 g/mol. Its IUPAC name is (17E)-10-ethyl-13-[(2S)-1-hydroxypropan-2-yl]-N,5,8-trimethyl-15-propan-2-yloxy-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-nonaene-3-carboxamide.

Molecular Properties

• Compound Name: (17E)-10-ethyl-13-[(2S)-1-hydroxypropan-2-yl]-N,5,8-trimethyl-15-propan-2-yloxy-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-nonaene-3-carboxamide
• PubChem CID: 177341903
• Molecular Formula: C29H39N9O4
• Molecular Weight: 577.69 g/mol
• Exact Mass: 577.31
• IUPAC Name: (17E)-10-ethyl-13-[(2S)-1-hydroxypropan-2-yl]-N,5,8-trimethyl-15-propan-2-yloxy-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-nonaene-3-carboxamide
• SMILES: CCN1Cc2c(c(OC(C)C)nn2[C@@H](C)CO)/C=C/c2[nH]nc3ncc(cc23)-c2c(C(=O)NC)nn(C)c2OC(C)C1
• InChI: InChI=1S/C29H39N9O4/c1-8-37-13-18(5)42-29-24(25(27(40)30-6)34-36(29)7)19-11-21-22(32-33-26(21)31-12-19)10-9-20-23(14-37)38(17(4)15-39)35-28(20)41-16(2)3/h9-12,16-18,39H,8,13-15H2,1-7H3,(H,30,40)(H,31,32,33)/b10-9+/t17-,18?/m0/s1
• InChIKey: ZNQHTGWJKMKZCN-RRLPGSEHSA-N
• XLogP: 3.03
• TPSA: 148.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.69
LogP ≤ 5	3.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (17E)-10-ethyl-13-[(2S)-1-hydroxypropan-2-yl]-N,5,8-trimethyl-15-propan-2-yloxy-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-nonaene-3-carboxamide?

The IUPAC name of (17E)-10-ethyl-13-[(2S)-1-hydroxypropan-2-yl]-N,5,8-trimethyl-15-propan-2-yloxy-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-nonaene-3-carboxamide (CID 177341903) is (17E)-10-ethyl-13-[(2S)-1-hydroxypropan-2-yl]-N,5,8-trimethyl-15-propan-2-yloxy-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-nonaene-3-carboxamide.

What is the SMILES notation for (17E)-10-ethyl-13-[(2S)-1-hydroxypropan-2-yl]-N,5,8-trimethyl-15-propan-2-yloxy-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-nonaene-3-carboxamide?

The canonical SMILES for (17E)-10-ethyl-13-[(2S)-1-hydroxypropan-2-yl]-N,5,8-trimethyl-15-propan-2-yloxy-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-nonaene-3-carboxamide is CCN1Cc2c(c(OC(C)C)nn2[C@@H](C)CO)/C=C/c2[nH]nc3ncc(cc23)-c2c(C(=O)NC)nn(C)c2OC(C)C1.

What is the InChIKey of (17E)-10-ethyl-13-[(2S)-1-hydroxypropan-2-yl]-N,5,8-trimethyl-15-propan-2-yloxy-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-nonaene-3-carboxamide?

The InChIKey is ZNQHTGWJKMKZCN-RRLPGSEHSA-N. The full InChI is InChI=1S/C29H39N9O4/c1-8-37-13-18(5)42-29-24(25(27(40)30-6)34-36(29)7)19-11-21-22(32-33-26(21)31-12-19)10-9-20-23(14-37)38(17(4)15-39)35-28(20)41-16(2)3/h9-12,16-18,39H,8,13-15H2,1-7H3,(H,30,40)(H,31,32,33)/b10-9+/t17-,18?/m0/s1.

What are the key properties of (17E)-10-ethyl-13-[(2S)-1-hydroxypropan-2-yl]-N,5,8-trimethyl-15-propan-2-yloxy-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-nonaene-3-carboxamide?

(17E)-10-ethyl-13-[(2S)-1-hydroxypropan-2-yl]-N,5,8-trimethyl-15-propan-2-yloxy-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-nonaene-3-carboxamide has a molecular weight of 577.69 g/mol, XLogP of 3.03, 6 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (17E)-10-ethyl-13-[(2S)-1-hydroxypropan-2-yl]-N,5,8-trimethyl-15-propan-2-yloxy-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-nonaene-3-carboxamide is sourced from PubChem (CID 177341903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).