(2S)-2-cyclopentyl-N-[(8S,14S)-22-ethyl-4-hydroxy-21-[6-[(1S)-1-methoxyethyl]-3-(4-methylpiperazin-1-yl)-3,4-dihydropyridin-5-yl]-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]-2-(methylamino)acetamide

C50H70N8O6 — CID 170066536

About (2S)-2-cyclopentyl-N-[(8S,14S)-22-ethyl-4-hydroxy-21-[6-[(1S)-1-methoxyethyl]-3-(4-methylpiperazin-1-yl)-3,4-dihydropyridin-5-yl]-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]-2-(methylamino)acetamide

(2S)-2-cyclopentyl-N-[(8S,14S)-22-ethyl-4-hydroxy-21-[6-[(1S)-1-methoxyethyl]-3-(4-methylpiperazin-1-yl)-3,4-dihydropyridin-5-yl]-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]-2-(methylamino)acetamide (PubChem CID 170066536) has the molecular formula C50H70N8O6 and a molecular weight of 879.16 g/mol. Its IUPAC name is (2S)-2-cyclopentyl-N-[(8S,14S)-22-ethyl-4-hydroxy-21-[6-[(1S)-1-methoxyethyl]-3-(4-methylpiperazin-1-yl)-3,4-dihydropyridin-5-yl]-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]-2-(methylamino)acetamide.

Molecular Properties

• Compound Name: (2S)-2-cyclopentyl-N-[(8S,14S)-22-ethyl-4-hydroxy-21-[6-[(1S)-1-methoxyethyl]-3-(4-methylpiperazin-1-yl)-3,4-dihydropyridin-5-yl]-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]-2-(methylamino)acetamide
• PubChem CID: 170066536
• Molecular Formula: C50H70N8O6
• Molecular Weight: 879.16 g/mol
• Exact Mass: 878.54
• IUPAC Name: (2S)-2-cyclopentyl-N-[(8S,14S)-22-ethyl-4-hydroxy-21-[6-[(1S)-1-methoxyethyl]-3-(4-methylpiperazin-1-yl)-3,4-dihydropyridin-5-yl]-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]-2-(methylamino)acetamide
• SMILES: CCn1c(C2=C([C@H](C)OC)N=CC(N3CCN(C)CC3)C2)c2c3cc(ccc31)-c1cc(O)cc(c1)C[C@H](NC(=O)[C@@H](NC)C1CCCC1)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2
• InChI: InChI=1S/C50H70N8O6/c1-8-57-43-16-15-34-26-38(43)40(46(57)39-27-36(29-52-44(39)31(2)63-7)56-20-18-55(6)19-21-56)28-50(3,4)30-64-49(62)41-14-11-17-58(54-41)48(61)42(24-32-22-35(34)25-37(59)23-32)53-47(60)45(51-5)33-12-9-10-13-33/h15-16,22-23,25-26,29,31,33,36,41-42,45,51,54,59H,8-14,17-21,24,27-28,30H2,1-7H3,(H,53,60)/t31-,36?,41-,42-,45-/m0/s1
• InChIKey: AZTQKEKHLMDRMJ-ZNBMYXSFSA-N
• XLogP: 5.30
• TPSA: 153.00 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	879.16
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of (2S)-2-cyclopentyl-N-[(8S,14S)-22-ethyl-4-hydroxy-21-[6-[(1S)-1-methoxyethyl]-3-(4-methylpiperazin-1-yl)-3,4-dihydropyridin-5-yl]-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]-2-(methylamino)acetamide?

The IUPAC name of (2S)-2-cyclopentyl-N-[(8S,14S)-22-ethyl-4-hydroxy-21-[6-[(1S)-1-methoxyethyl]-3-(4-methylpiperazin-1-yl)-3,4-dihydropyridin-5-yl]-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]-2-(methylamino)acetamide (CID 170066536) is (2S)-2-cyclopentyl-N-[(8S,14S)-22-ethyl-4-hydroxy-21-[6-[(1S)-1-methoxyethyl]-3-(4-methylpiperazin-1-yl)-3,4-dihydropyridin-5-yl]-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]-2-(methylamino)acetamide.

What is the SMILES notation for (2S)-2-cyclopentyl-N-[(8S,14S)-22-ethyl-4-hydroxy-21-[6-[(1S)-1-methoxyethyl]-3-(4-methylpiperazin-1-yl)-3,4-dihydropyridin-5-yl]-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]-2-(methylamino)acetamide?

The canonical SMILES for (2S)-2-cyclopentyl-N-[(8S,14S)-22-ethyl-4-hydroxy-21-[6-[(1S)-1-methoxyethyl]-3-(4-methylpiperazin-1-yl)-3,4-dihydropyridin-5-yl]-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]-2-(methylamino)acetamide is CCn1c(C2=C([C@H](C)OC)N=CC(N3CCN(C)CC3)C2)c2c3cc(ccc31)-c1cc(O)cc(c1)C[C@H](NC(=O)[C@@H](NC)C1CCCC1)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2.

What is the InChIKey of (2S)-2-cyclopentyl-N-[(8S,14S)-22-ethyl-4-hydroxy-21-[6-[(1S)-1-methoxyethyl]-3-(4-methylpiperazin-1-yl)-3,4-dihydropyridin-5-yl]-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]-2-(methylamino)acetamide?

The InChIKey is AZTQKEKHLMDRMJ-ZNBMYXSFSA-N. The full InChI is InChI=1S/C50H70N8O6/c1-8-57-43-16-15-34-26-38(43)40(46(57)39-27-36(29-52-44(39)31(2)63-7)56-20-18-55(6)19-21-56)28-50(3,4)30-64-49(62)41-14-11-17-58(54-41)48(61)42(24-32-22-35(34)25-37(59)23-32)53-47(60)45(51-5)33-12-9-10-13-33/h15-16,22-23,25-26,29,31,33,36,41-42,45,51,54,59H,8-14,17-21,24,27-28,30H2,1-7H3,(H,53,60)/t31-,36?,41-,42-,45-/m0/s1.

What are the key properties of (2S)-2-cyclopentyl-N-[(8S,14S)-22-ethyl-4-hydroxy-21-[6-[(1S)-1-methoxyethyl]-3-(4-methylpiperazin-1-yl)-3,4-dihydropyridin-5-yl]-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]-2-(methylamino)acetamide?

(2S)-2-cyclopentyl-N-[(8S,14S)-22-ethyl-4-hydroxy-21-[6-[(1S)-1-methoxyethyl]-3-(4-methylpiperazin-1-yl)-3,4-dihydropyridin-5-yl]-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]-2-(methylamino)acetamide has a molecular weight of 879.16 g/mol, XLogP of 5.30, 9 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-cyclopentyl-N-[(8S,14S)-22-ethyl-4-hydroxy-21-[6-[(1S)-1-methoxyethyl]-3-(4-methylpiperazin-1-yl)-3,4-dihydropyridin-5-yl]-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]-2-(methylamino)acetamide is sourced from PubChem (CID 170066536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).