(2S)-N-[[(14S)-22-ethyl-4-hydroxy-21-[2-(methoxymethyl)-3-pyridinyl]-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]methyl]-3-methyl-2-[methyl-[[(3R)-1-[4-(4-methylpiperazin-1-yl)but-2-ynoyl]pyrrolidin-3-yl]methyl]amino]butanamide

C57H77N9O7 — CID 171516841

About (2S)-N-[[(14S)-22-ethyl-4-hydroxy-21-[2-(methoxymethyl)-3-pyridinyl]-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]methyl]-3-methyl-2-[methyl-[[(3R)-1-[4-(4-methylpiperazin-1-yl)but-2-ynoyl]pyrrolidin-3-yl]methyl]amino]butanamide

(2S)-N-[[(14S)-22-ethyl-4-hydroxy-21-[2-(methoxymethyl)-3-pyridinyl]-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]methyl]-3-methyl-2-[methyl-[[(3R)-1-[4-(4-methylpiperazin-1-yl)but-2-ynoyl]pyrrolidin-3-yl]methyl]amino]butanamide (PubChem CID 171516841) has the molecular formula C57H77N9O7 and a molecular weight of 1000.30 g/mol. Its IUPAC name is (2S)-N-[[(14S)-22-ethyl-4-hydroxy-21-[2-(methoxymethyl)-3-pyridinyl]-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]methyl]-3-methyl-2-[methyl-[[(3R)-1-[4-(4-methylpiperazin-1-yl)but-2-ynoyl]pyrrolidin-3-yl]methyl]amino]butanamide.

Molecular Properties

• Compound Name: (2S)-N-[[(14S)-22-ethyl-4-hydroxy-21-[2-(methoxymethyl)-3-pyridinyl]-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]methyl]-3-methyl-2-[methyl-[[(3R)-1-[4-(4-methylpiperazin-1-yl)but-2-ynoyl]pyrrolidin-3-yl]methyl]amino]butanamide
• PubChem CID: 171516841
• Molecular Formula: C57H77N9O7
• Molecular Weight: 1000.30 g/mol
• Exact Mass: 999.59
• IUPAC Name: (2S)-N-[[(14S)-22-ethyl-4-hydroxy-21-[2-(methoxymethyl)-3-pyridinyl]-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]methyl]-3-methyl-2-[methyl-[[(3R)-1-[4-(4-methylpiperazin-1-yl)but-2-ynoyl]pyrrolidin-3-yl]methyl]amino]butanamide
• SMILES: CCn1c(-c2cccnc2COC)c2c3cc(ccc31)-c1cc(O)cc(c1)CC(CNC(=O)[C@H](C(C)C)N(C)C[C@H]1CCN(C(=O)C#CCN3CCN(C)CC3)C1)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2
• InChI: InChI=1S/C57H77N9O7/c1-9-65-50-17-16-41-31-46(50)47(53(65)45-13-10-19-58-49(45)36-72-8)32-57(4,5)37-73-56(71)48-14-11-21-66(60-48)55(70)43(28-40-27-42(41)30-44(67)29-40)33-59-54(69)52(38(2)3)62(7)34-39-18-22-64(35-39)51(68)15-12-20-63-25-23-61(6)24-26-63/h10,13,16-17,19,27,29-31,38-39,43,48,52,60,67H,9,11,14,18,20-26,28,32-37H2,1-8H3,(H,59,69)/t39-,43?,48+,52+/m1/s1
• InChIKey: IUKHBZFGGOKHII-FVUAELTGSA-N
• XLogP: 5.19
• TPSA: 165.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1000.30
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[[(14S)-22-ethyl-4-hydroxy-21-[2-(methoxymethyl)-3-pyridinyl]-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]methyl]-3-methyl-2-[methyl-[[(3R)-1-[4-(4-methylpiperazin-1-yl)but-2-ynoyl]pyrrolidin-3-yl]methyl]amino]butanamide?

The IUPAC name of (2S)-N-[[(14S)-22-ethyl-4-hydroxy-21-[2-(methoxymethyl)-3-pyridinyl]-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]methyl]-3-methyl-2-[methyl-[[(3R)-1-[4-(4-methylpiperazin-1-yl)but-2-ynoyl]pyrrolidin-3-yl]methyl]amino]butanamide (CID 171516841) is (2S)-N-[[(14S)-22-ethyl-4-hydroxy-21-[2-(methoxymethyl)-3-pyridinyl]-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]methyl]-3-methyl-2-[methyl-[[(3R)-1-[4-(4-methylpiperazin-1-yl)but-2-ynoyl]pyrrolidin-3-yl]methyl]amino]butanamide.

What is the SMILES notation for (2S)-N-[[(14S)-22-ethyl-4-hydroxy-21-[2-(methoxymethyl)-3-pyridinyl]-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]methyl]-3-methyl-2-[methyl-[[(3R)-1-[4-(4-methylpiperazin-1-yl)but-2-ynoyl]pyrrolidin-3-yl]methyl]amino]butanamide?

The canonical SMILES for (2S)-N-[[(14S)-22-ethyl-4-hydroxy-21-[2-(methoxymethyl)-3-pyridinyl]-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]methyl]-3-methyl-2-[methyl-[[(3R)-1-[4-(4-methylpiperazin-1-yl)but-2-ynoyl]pyrrolidin-3-yl]methyl]amino]butanamide is CCn1c(-c2cccnc2COC)c2c3cc(ccc31)-c1cc(O)cc(c1)CC(CNC(=O)[C@H](C(C)C)N(C)C[C@H]1CCN(C(=O)C#CCN3CCN(C)CC3)C1)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2.

What is the InChIKey of (2S)-N-[[(14S)-22-ethyl-4-hydroxy-21-[2-(methoxymethyl)-3-pyridinyl]-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]methyl]-3-methyl-2-[methyl-[[(3R)-1-[4-(4-methylpiperazin-1-yl)but-2-ynoyl]pyrrolidin-3-yl]methyl]amino]butanamide?

The InChIKey is IUKHBZFGGOKHII-FVUAELTGSA-N. The full InChI is InChI=1S/C57H77N9O7/c1-9-65-50-17-16-41-31-46(50)47(53(65)45-13-10-19-58-49(45)36-72-8)32-57(4,5)37-73-56(71)48-14-11-21-66(60-48)55(70)43(28-40-27-42(41)30-44(67)29-40)33-59-54(69)52(38(2)3)62(7)34-39-18-22-64(35-39)51(68)15-12-20-63-25-23-61(6)24-26-63/h10,13,16-17,19,27,29-31,38-39,43,48,52,60,67H,9,11,14,18,20-26,28,32-37H2,1-8H3,(H,59,69)/t39-,43?,48+,52+/m1/s1.

What are the key properties of (2S)-N-[[(14S)-22-ethyl-4-hydroxy-21-[2-(methoxymethyl)-3-pyridinyl]-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]methyl]-3-methyl-2-[methyl-[[(3R)-1-[4-(4-methylpiperazin-1-yl)but-2-ynoyl]pyrrolidin-3-yl]methyl]amino]butanamide?

(2S)-N-[[(14S)-22-ethyl-4-hydroxy-21-[2-(methoxymethyl)-3-pyridinyl]-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]methyl]-3-methyl-2-[methyl-[[(3R)-1-[4-(4-methylpiperazin-1-yl)but-2-ynoyl]pyrrolidin-3-yl]methyl]amino]butanamide has a molecular weight of 1000.30 g/mol, XLogP of 5.19, 12 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[[(14S)-22-ethyl-4-hydroxy-21-[2-(methoxymethyl)-3-pyridinyl]-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]methyl]-3-methyl-2-[methyl-[[(3R)-1-[4-(4-methylpiperazin-1-yl)but-2-ynoyl]pyrrolidin-3-yl]methyl]amino]butanamide is sourced from PubChem (CID 171516841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).