(7S,13S)-7-amino-20-[5-(4-cyclopropylpiperazin-1-yl)-2-propan-2-yl-3-pyridinyl]-21-ethyl-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

C41H54N8O3S — CID 167630484

About (7S,13S)-7-amino-20-[5-(4-cyclopropylpiperazin-1-yl)-2-propan-2-yl-3-pyridinyl]-21-ethyl-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

(7S,13S)-7-amino-20-[5-(4-cyclopropylpiperazin-1-yl)-2-propan-2-yl-3-pyridinyl]-21-ethyl-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 167630484) has the molecular formula C41H54N8O3S and a molecular weight of 739.00 g/mol. Its IUPAC name is (7S,13S)-7-amino-20-[5-(4-cyclopropylpiperazin-1-yl)-2-propan-2-yl-3-pyridinyl]-21-ethyl-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: (7S,13S)-7-amino-20-[5-(4-cyclopropylpiperazin-1-yl)-2-propan-2-yl-3-pyridinyl]-21-ethyl-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: 167630484
• Molecular Formula: C41H54N8O3S
• Molecular Weight: 739.00 g/mol
• Exact Mass: 738.40
• IUPAC Name: (7S,13S)-7-amino-20-[5-(4-cyclopropylpiperazin-1-yl)-2-propan-2-yl-3-pyridinyl]-21-ethyl-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(-c2cc(N3CCN(C4CC4)CC3)cnc2C(C)C)c2c3cc(ccc31)-c1csc(n1)C[C@H](N)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2
• InChI: InChI=1S/C41H54N8O3S/c1-6-48-35-12-9-26-18-29(35)31(38(48)30-19-28(22-43-37(30)25(2)3)47-16-14-46(15-17-47)27-10-11-27)21-41(4,5)24-52-40(51)33-8-7-13-49(45-33)39(50)32(42)20-36-44-34(26)23-53-36/h9,12,18-19,22-23,25,27,32-33,45H,6-8,10-11,13-17,20-21,24,42H2,1-5H3/t32-,33-/m0/s1
• InChIKey: FMZWWPJQGGVRDC-LQJZCPKCSA-N
• XLogP: 5.75
• TPSA: 121.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	739.00
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (7S,13S)-7-amino-20-[5-(4-cyclopropylpiperazin-1-yl)-2-propan-2-yl-3-pyridinyl]-21-ethyl-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 (7S,13S)-7-amino-20-[5-(4-cyclopropylpiperazin-1-yl)-2-propan-2-yl-3-pyridinyl]-21-ethyl-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 167630484) is (7S,13S)-7-amino-20-[5-(4-cyclopropylpiperazin-1-yl)-2-propan-2-yl-3-pyridinyl]-21-ethyl-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 (7S,13S)-7-amino-20-[5-(4-cyclopropylpiperazin-1-yl)-2-propan-2-yl-3-pyridinyl]-21-ethyl-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 (7S,13S)-7-amino-20-[5-(4-cyclopropylpiperazin-1-yl)-2-propan-2-yl-3-pyridinyl]-21-ethyl-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(-c2cc(N3CCN(C4CC4)CC3)cnc2C(C)C)c2c3cc(ccc31)-c1csc(n1)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-20-[5-(4-cyclopropylpiperazin-1-yl)-2-propan-2-yl-3-pyridinyl]-21-ethyl-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 FMZWWPJQGGVRDC-LQJZCPKCSA-N. The full InChI is InChI=1S/C41H54N8O3S/c1-6-48-35-12-9-26-18-29(35)31(38(48)30-19-28(22-43-37(30)25(2)3)47-16-14-46(15-17-47)27-10-11-27)21-41(4,5)24-52-40(51)33-8-7-13-49(45-33)39(50)32(42)20-36-44-34(26)23-53-36/h9,12,18-19,22-23,25,27,32-33,45H,6-8,10-11,13-17,20-21,24,42H2,1-5H3/t32-,33-/m0/s1.

What are the key properties of (7S,13S)-7-amino-20-[5-(4-cyclopropylpiperazin-1-yl)-2-propan-2-yl-3-pyridinyl]-21-ethyl-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?

(7S,13S)-7-amino-20-[5-(4-cyclopropylpiperazin-1-yl)-2-propan-2-yl-3-pyridinyl]-21-ethyl-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 739.00 g/mol, XLogP of 5.75, 5 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (7S,13S)-7-amino-20-[5-(4-cyclopropylpiperazin-1-yl)-2-propan-2-yl-3-pyridinyl]-21-ethyl-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 167630484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).