(8S,14S)-8-amino-21-[5-[(4-cyclopropylpiperazin-1-yl)methyl]-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-22-ethyl-18,18-dimethyl-16-oxa-6,10,22,28-tetrazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,20,23(27),24-pentaene-9,15-dione

C44H62N8O4 — CID 166144361

About (8S,14S)-8-amino-21-[5-[(4-cyclopropylpiperazin-1-yl)methyl]-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-22-ethyl-18,18-dimethyl-16-oxa-6,10,22,28-tetrazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,20,23(27),24-pentaene-9,15-dione

(8S,14S)-8-amino-21-[5-[(4-cyclopropylpiperazin-1-yl)methyl]-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-22-ethyl-18,18-dimethyl-16-oxa-6,10,22,28-tetrazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,20,23(27),24-pentaene-9,15-dione (PubChem CID 166144361) has the molecular formula C44H62N8O4 and a molecular weight of 767.03 g/mol. Its IUPAC name is (8S,14S)-8-amino-21-[5-[(4-cyclopropylpiperazin-1-yl)methyl]-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-22-ethyl-18,18-dimethyl-16-oxa-6,10,22,28-tetrazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,20,23(27),24-pentaene-9,15-dione.

Molecular Properties

• Compound Name: (8S,14S)-8-amino-21-[5-[(4-cyclopropylpiperazin-1-yl)methyl]-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-22-ethyl-18,18-dimethyl-16-oxa-6,10,22,28-tetrazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,20,23(27),24-pentaene-9,15-dione
• PubChem CID: 166144361
• Molecular Formula: C44H62N8O4
• Molecular Weight: 767.03 g/mol
• Exact Mass: 766.49
• IUPAC Name: (8S,14S)-8-amino-21-[5-[(4-cyclopropylpiperazin-1-yl)methyl]-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-22-ethyl-18,18-dimethyl-16-oxa-6,10,22,28-tetrazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,20,23(27),24-pentaene-9,15-dione
• SMILES: CCn1c(-c2cc(CN3CCN(C4CC4)CC3)cnc2[C@H](C)OC)c2c3cc(ccc31)C1=CCCN(C1)C[C@H](N)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2
• InChI: InChI=1S/C44H62N8O4/c1-6-51-39-14-11-31-22-34(39)36(41(51)35-21-30(24-46-40(35)29(2)55-5)25-48-17-19-50(20-18-48)33-12-13-33)23-44(3,4)28-56-43(54)38-10-8-16-52(47-38)42(53)37(45)27-49-15-7-9-32(31)26-49/h9,11,14,21-22,24,29,33,37-38,47H,6-8,10,12-13,15-20,23,25-28,45H2,1-5H3/t29-,37-,38-/m0/s1
• InChIKey: QNDLLLLLTOQPJT-XHNBAOFPSA-N
• XLogP: 4.75
• TPSA: 121.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	767.03
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (8S,14S)-8-amino-21-[5-[(4-cyclopropylpiperazin-1-yl)methyl]-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-22-ethyl-18,18-dimethyl-16-oxa-6,10,22,28-tetrazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,20,23(27),24-pentaene-9,15-dione?

The IUPAC name of (8S,14S)-8-amino-21-[5-[(4-cyclopropylpiperazin-1-yl)methyl]-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-22-ethyl-18,18-dimethyl-16-oxa-6,10,22,28-tetrazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,20,23(27),24-pentaene-9,15-dione (CID 166144361) is (8S,14S)-8-amino-21-[5-[(4-cyclopropylpiperazin-1-yl)methyl]-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-22-ethyl-18,18-dimethyl-16-oxa-6,10,22,28-tetrazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,20,23(27),24-pentaene-9,15-dione.

What is the SMILES notation for (8S,14S)-8-amino-21-[5-[(4-cyclopropylpiperazin-1-yl)methyl]-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-22-ethyl-18,18-dimethyl-16-oxa-6,10,22,28-tetrazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,20,23(27),24-pentaene-9,15-dione?

The canonical SMILES for (8S,14S)-8-amino-21-[5-[(4-cyclopropylpiperazin-1-yl)methyl]-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-22-ethyl-18,18-dimethyl-16-oxa-6,10,22,28-tetrazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,20,23(27),24-pentaene-9,15-dione is CCn1c(-c2cc(CN3CCN(C4CC4)CC3)cnc2[C@H](C)OC)c2c3cc(ccc31)C1=CCCN(C1)C[C@H](N)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2.

What is the InChIKey of (8S,14S)-8-amino-21-[5-[(4-cyclopropylpiperazin-1-yl)methyl]-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-22-ethyl-18,18-dimethyl-16-oxa-6,10,22,28-tetrazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,20,23(27),24-pentaene-9,15-dione?

The InChIKey is QNDLLLLLTOQPJT-XHNBAOFPSA-N. The full InChI is InChI=1S/C44H62N8O4/c1-6-51-39-14-11-31-22-34(39)36(41(51)35-21-30(24-46-40(35)29(2)55-5)25-48-17-19-50(20-18-48)33-12-13-33)23-44(3,4)28-56-43(54)38-10-8-16-52(47-38)42(53)37(45)27-49-15-7-9-32(31)26-49/h9,11,14,21-22,24,29,33,37-38,47H,6-8,10,12-13,15-20,23,25-28,45H2,1-5H3/t29-,37-,38-/m0/s1.

What are the key properties of (8S,14S)-8-amino-21-[5-[(4-cyclopropylpiperazin-1-yl)methyl]-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-22-ethyl-18,18-dimethyl-16-oxa-6,10,22,28-tetrazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,20,23(27),24-pentaene-9,15-dione?

(8S,14S)-8-amino-21-[5-[(4-cyclopropylpiperazin-1-yl)methyl]-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-22-ethyl-18,18-dimethyl-16-oxa-6,10,22,28-tetrazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,20,23(27),24-pentaene-9,15-dione has a molecular weight of 767.03 g/mol, XLogP of 4.75, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (8S,14S)-8-amino-21-[5-[(4-cyclopropylpiperazin-1-yl)methyl]-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-22-ethyl-18,18-dimethyl-16-oxa-6,10,22,28-tetrazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,20,23(27),24-pentaene-9,15-dione is sourced from PubChem (CID 166144361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).