(7S,13S)-7-amino-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-3,15-dioxa-4,9,21,27,28-pentazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2(28),4,19,22(26),23-hexaene-8,14-dione

C33H41N7O5 — CID 167202070

About (7S,13S)-7-amino-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-3,15-dioxa-4,9,21,27,28-pentazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2(28),4,19,22(26),23-hexaene-8,14-dione

(7S,13S)-7-amino-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-3,15-dioxa-4,9,21,27,28-pentazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2(28),4,19,22(26),23-hexaene-8,14-dione (PubChem CID 167202070) has the molecular formula C33H41N7O5 and a molecular weight of 615.74 g/mol. Its IUPAC name is (7S,13S)-7-amino-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-3,15-dioxa-4,9,21,27,28-pentazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2(28),4,19,22(26),23-hexaene-8,14-dione.

Molecular Properties

• Compound Name: (7S,13S)-7-amino-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-3,15-dioxa-4,9,21,27,28-pentazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2(28),4,19,22(26),23-hexaene-8,14-dione
• PubChem CID: 167202070
• Molecular Formula: C33H41N7O5
• Molecular Weight: 615.74 g/mol
• Exact Mass: 615.32
• IUPAC Name: (7S,13S)-7-amino-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-3,15-dioxa-4,9,21,27,28-pentazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2(28),4,19,22(26),23-hexaene-8,14-dione
• SMILES: CCn1c(-c2cccnc2[C@H](C)OC)c2c3cc(ccc31)-c1nc(no1)C[C@H](N)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2
• InChI: InChI=1S/C33H41N7O5/c1-6-39-26-12-11-20-15-22(26)23(29(39)21-9-7-13-35-28(21)19(2)43-5)17-33(3,4)18-44-32(42)25-10-8-14-40(37-25)31(41)24(34)16-27-36-30(20)45-38-27/h7,9,11-13,15,19,24-25,37H,6,8,10,14,16-18,34H2,1-5H3/t19-,24-,25-/m0/s1
• InChIKey: WGYAZBHXAGEUEV-LQGLAIQGSA-N
• XLogP: 3.97
• TPSA: 150.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 4
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.74
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (7S,13S)-7-amino-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-3,15-dioxa-4,9,21,27,28-pentazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2(28),4,19,22(26),23-hexaene-8,14-dione?

The IUPAC name of (7S,13S)-7-amino-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-3,15-dioxa-4,9,21,27,28-pentazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2(28),4,19,22(26),23-hexaene-8,14-dione (CID 167202070) is (7S,13S)-7-amino-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-3,15-dioxa-4,9,21,27,28-pentazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2(28),4,19,22(26),23-hexaene-8,14-dione.

What is the SMILES notation for (7S,13S)-7-amino-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-3,15-dioxa-4,9,21,27,28-pentazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2(28),4,19,22(26),23-hexaene-8,14-dione?

The canonical SMILES for (7S,13S)-7-amino-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-3,15-dioxa-4,9,21,27,28-pentazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2(28),4,19,22(26),23-hexaene-8,14-dione is CCn1c(-c2cccnc2[C@H](C)OC)c2c3cc(ccc31)-c1nc(no1)C[C@H](N)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2.

What is the InChIKey of (7S,13S)-7-amino-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-3,15-dioxa-4,9,21,27,28-pentazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2(28),4,19,22(26),23-hexaene-8,14-dione?

The InChIKey is WGYAZBHXAGEUEV-LQGLAIQGSA-N. The full InChI is InChI=1S/C33H41N7O5/c1-6-39-26-12-11-20-15-22(26)23(29(39)21-9-7-13-35-28(21)19(2)43-5)17-33(3,4)18-44-32(42)25-10-8-14-40(37-25)31(41)24(34)16-27-36-30(20)45-38-27/h7,9,11-13,15,19,24-25,37H,6,8,10,14,16-18,34H2,1-5H3/t19-,24-,25-/m0/s1.

What are the key properties of (7S,13S)-7-amino-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-3,15-dioxa-4,9,21,27,28-pentazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2(28),4,19,22(26),23-hexaene-8,14-dione?

(7S,13S)-7-amino-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-3,15-dioxa-4,9,21,27,28-pentazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2(28),4,19,22(26),23-hexaene-8,14-dione has a molecular weight of 615.74 g/mol, XLogP of 3.97, 4 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (7S,13S)-7-amino-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-3,15-dioxa-4,9,21,27,28-pentazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2(28),4,19,22(26),23-hexaene-8,14-dione is sourced from PubChem (CID 167202070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).