(13S)-7-amino-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaene-8,14-dione

C34H42N6O4S — CID 162762665

About (13S)-7-amino-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaene-8,14-dione

(13S)-7-amino-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaene-8,14-dione (PubChem CID 162762665) has the molecular formula C34H42N6O4S and a molecular weight of 630.82 g/mol. Its IUPAC name is (13S)-7-amino-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaene-8,14-dione.

Molecular Properties

• Compound Name: (13S)-7-amino-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaene-8,14-dione
• PubChem CID: 162762665
• Molecular Formula: C34H42N6O4S
• Molecular Weight: 630.82 g/mol
• Exact Mass: 630.30
• IUPAC Name: (13S)-7-amino-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaene-8,14-dione
• SMILES: CCn1c(-c2cccnc2[C@H](C)OC)c2c3cc(ccc31)-c1csc(n1)CC(N)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2
• InChI: InChI=1S/C34H42N6O4S/c1-6-39-28-12-11-21-15-23(28)24(31(39)22-9-7-13-36-30(22)20(2)43-5)17-34(3,4)19-44-33(42)26-10-8-14-40(38-26)32(41)25(35)16-29-37-27(21)18-45-29/h7,9,11-13,15,18,20,25-26,38H,6,8,10,14,16-17,19,35H2,1-5H3/t20-,25?,26-/m0/s1
• InChIKey: RBHMZNWZQZLFDX-NSVYTFCXSA-N
• XLogP: 5.05
• TPSA: 124.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.82
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (13S)-7-amino-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaene-8,14-dione?

The IUPAC name of (13S)-7-amino-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaene-8,14-dione (CID 162762665) is (13S)-7-amino-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaene-8,14-dione.

What is the SMILES notation for (13S)-7-amino-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaene-8,14-dione?

The canonical SMILES for (13S)-7-amino-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaene-8,14-dione is CCn1c(-c2cccnc2[C@H](C)OC)c2c3cc(ccc31)-c1csc(n1)CC(N)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2.

What is the InChIKey of (13S)-7-amino-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaene-8,14-dione?

The InChIKey is RBHMZNWZQZLFDX-NSVYTFCXSA-N. The full InChI is InChI=1S/C34H42N6O4S/c1-6-39-28-12-11-21-15-23(28)24(31(39)22-9-7-13-36-30(22)20(2)43-5)17-34(3,4)19-44-33(42)26-10-8-14-40(38-26)32(41)25(35)16-29-37-27(21)18-45-29/h7,9,11-13,15,18,20,25-26,38H,6,8,10,14,16-17,19,35H2,1-5H3/t20-,25?,26-/m0/s1.

What are the key properties of (13S)-7-amino-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaene-8,14-dione?

(13S)-7-amino-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaene-8,14-dione has a molecular weight of 630.82 g/mol, XLogP of 5.05, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (13S)-7-amino-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaene-8,14-dione is sourced from PubChem (CID 162762665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).