2-[[5-[(7S,13S)-7-[[(2S)-2-[[1-[4-(dimethylamino)-4-methylpent-2-ynoyl]azetidin-3-yl]oxy-methylamino]-3-methylbutanoyl]amino]-21-ethyl-17,17-dimethyl-8,14-dioxo-15-oxa-9,21,27-triazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),19,22(26),23-tetraen-20-yl]-6-[(1S)-1-methoxyethyl]-3-pyridinyl]oxy]ethylimino-iminoazanium

C55H80N11O8+ — CID 176790238

About 2-[[5-[(7S,13S)-7-[[(2S)-2-[[1-[4-(dimethylamino)-4-methylpent-2-ynoyl]azetidin-3-yl]oxy-methylamino]-3-methylbutanoyl]amino]-21-ethyl-17,17-dimethyl-8,14-dioxo-15-oxa-9,21,27-triazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),19,22(26),23-tetraen-20-yl]-6-[(1S)-1-methoxyethyl]-3-pyridinyl]oxy]ethylimino-iminoazanium

2-[[5-[(7S,13S)-7-[[(2S)-2-[[1-[4-(dimethylamino)-4-methylpent-2-ynoyl]azetidin-3-yl]oxy-methylamino]-3-methylbutanoyl]amino]-21-ethyl-17,17-dimethyl-8,14-dioxo-15-oxa-9,21,27-triazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),19,22(26),23-tetraen-20-yl]-6-[(1S)-1-methoxyethyl]-3-pyridinyl]oxy]ethylimino-iminoazanium (PubChem CID 176790238) has the molecular formula C55H80N11O8+ and a molecular weight of 1023.31 g/mol. Its IUPAC name is 2-[[5-[(7S,13S)-7-[[(2S)-2-[[1-[4-(dimethylamino)-4-methylpent-2-ynoyl]azetidin-3-yl]oxy-methylamino]-3-methylbutanoyl]amino]-21-ethyl-17,17-dimethyl-8,14-dioxo-15-oxa-9,21,27-triazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),19,22(26),23-tetraen-20-yl]-6-[(1S)-1-methoxyethyl]-3-pyridinyl]oxy]ethylimino-iminoazanium.

Molecular Properties

• Compound Name: 2-[[5-[(7S,13S)-7-[[(2S)-2-[[1-[4-(dimethylamino)-4-methylpent-2-ynoyl]azetidin-3-yl]oxy-methylamino]-3-methylbutanoyl]amino]-21-ethyl-17,17-dimethyl-8,14-dioxo-15-oxa-9,21,27-triazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),19,22(26),23-tetraen-20-yl]-6-[(1S)-1-methoxyethyl]-3-pyridinyl]oxy]ethylimino-iminoazanium
• PubChem CID: 176790238
• Molecular Formula: C55H80N11O8+
• Molecular Weight: 1023.31 g/mol
• Exact Mass: 1022.62
• IUPAC Name: 2-[[5-[(7S,13S)-7-[[(2S)-2-[[1-[4-(dimethylamino)-4-methylpent-2-ynoyl]azetidin-3-yl]oxy-methylamino]-3-methylbutanoyl]amino]-21-ethyl-17,17-dimethyl-8,14-dioxo-15-oxa-9,21,27-triazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),19,22(26),23-tetraen-20-yl]-6-[(1S)-1-methoxyethyl]-3-pyridinyl]oxy]ethylimino-iminoazanium
• SMILES: CCn1c(-c2cc(OCCN=[N+]=N)cnc2[C@H](C)OC)c2c3cc(ccc31)C1CCC(C1)C[C@H](NC(=O)[C@H](C(C)C)N(C)OC1CN(C(=O)C#CC(C)(C)N(C)C)C1)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2
• InChI: InChI=1S/C55H79N11O8/c1-13-65-46-19-18-38-27-41(46)43(50(65)42-28-39(72-24-22-58-61-56)30-57-48(42)35(4)71-12)29-54(5,6)33-73-53(70)44-15-14-23-66(60-44)52(69)45(26-36-16-17-37(38)25-36)59-51(68)49(34(2)3)63(11)74-40-31-64(32-40)47(67)20-21-55(7,8)62(9)10/h18-19,27-28,30,34-37,40,44-45,49,56,60H,13-17,22-26,29,31-33H2,1-12H3/p+1/t35-,36?,37?,44-,45-,49-/m0/s1
• InChIKey: FUVHVXLHZYYCBP-NIYYTAMBSA-O
• XLogP: 6.18
• TPSA: 210.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 15
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1023.31
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(7S,13S)-7-[[(2S)-2-[[1-[4-(dimethylamino)-4-methylpent-2-ynoyl]azetidin-3-yl]oxy-methylamino]-3-methylbutanoyl]amino]-21-ethyl-17,17-dimethyl-8,14-dioxo-15-oxa-9,21,27-triazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),19,22(26),23-tetraen-20-yl]-6-[(1S)-1-methoxyethyl]-3-pyridinyl]oxy]ethylimino-iminoazanium?

The IUPAC name of 2-[[5-[(7S,13S)-7-[[(2S)-2-[[1-[4-(dimethylamino)-4-methylpent-2-ynoyl]azetidin-3-yl]oxy-methylamino]-3-methylbutanoyl]amino]-21-ethyl-17,17-dimethyl-8,14-dioxo-15-oxa-9,21,27-triazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),19,22(26),23-tetraen-20-yl]-6-[(1S)-1-methoxyethyl]-3-pyridinyl]oxy]ethylimino-iminoazanium (CID 176790238) is 2-[[5-[(7S,13S)-7-[[(2S)-2-[[1-[4-(dimethylamino)-4-methylpent-2-ynoyl]azetidin-3-yl]oxy-methylamino]-3-methylbutanoyl]amino]-21-ethyl-17,17-dimethyl-8,14-dioxo-15-oxa-9,21,27-triazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),19,22(26),23-tetraen-20-yl]-6-[(1S)-1-methoxyethyl]-3-pyridinyl]oxy]ethylimino-iminoazanium.

What is the SMILES notation for 2-[[5-[(7S,13S)-7-[[(2S)-2-[[1-[4-(dimethylamino)-4-methylpent-2-ynoyl]azetidin-3-yl]oxy-methylamino]-3-methylbutanoyl]amino]-21-ethyl-17,17-dimethyl-8,14-dioxo-15-oxa-9,21,27-triazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),19,22(26),23-tetraen-20-yl]-6-[(1S)-1-methoxyethyl]-3-pyridinyl]oxy]ethylimino-iminoazanium?

The canonical SMILES for 2-[[5-[(7S,13S)-7-[[(2S)-2-[[1-[4-(dimethylamino)-4-methylpent-2-ynoyl]azetidin-3-yl]oxy-methylamino]-3-methylbutanoyl]amino]-21-ethyl-17,17-dimethyl-8,14-dioxo-15-oxa-9,21,27-triazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),19,22(26),23-tetraen-20-yl]-6-[(1S)-1-methoxyethyl]-3-pyridinyl]oxy]ethylimino-iminoazanium is CCn1c(-c2cc(OCCN=[N+]=N)cnc2[C@H](C)OC)c2c3cc(ccc31)C1CCC(C1)C[C@H](NC(=O)[C@H](C(C)C)N(C)OC1CN(C(=O)C#CC(C)(C)N(C)C)C1)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2.

What is the InChIKey of 2-[[5-[(7S,13S)-7-[[(2S)-2-[[1-[4-(dimethylamino)-4-methylpent-2-ynoyl]azetidin-3-yl]oxy-methylamino]-3-methylbutanoyl]amino]-21-ethyl-17,17-dimethyl-8,14-dioxo-15-oxa-9,21,27-triazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),19,22(26),23-tetraen-20-yl]-6-[(1S)-1-methoxyethyl]-3-pyridinyl]oxy]ethylimino-iminoazanium?

The InChIKey is FUVHVXLHZYYCBP-NIYYTAMBSA-O. The full InChI is InChI=1S/C55H79N11O8/c1-13-65-46-19-18-38-27-41(46)43(50(65)42-28-39(72-24-22-58-61-56)30-57-48(42)35(4)71-12)29-54(5,6)33-73-53(70)44-15-14-23-66(60-44)52(69)45(26-36-16-17-37(38)25-36)59-51(68)49(34(2)3)63(11)74-40-31-64(32-40)47(67)20-21-55(7,8)62(9)10/h18-19,27-28,30,34-37,40,44-45,49,56,60H,13-17,22-26,29,31-33H2,1-12H3/p+1/t35-,36?,37?,44-,45-,49-/m0/s1.

What are the key properties of 2-[[5-[(7S,13S)-7-[[(2S)-2-[[1-[4-(dimethylamino)-4-methylpent-2-ynoyl]azetidin-3-yl]oxy-methylamino]-3-methylbutanoyl]amino]-21-ethyl-17,17-dimethyl-8,14-dioxo-15-oxa-9,21,27-triazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),19,22(26),23-tetraen-20-yl]-6-[(1S)-1-methoxyethyl]-3-pyridinyl]oxy]ethylimino-iminoazanium?

2-[[5-[(7S,13S)-7-[[(2S)-2-[[1-[4-(dimethylamino)-4-methylpent-2-ynoyl]azetidin-3-yl]oxy-methylamino]-3-methylbutanoyl]amino]-21-ethyl-17,17-dimethyl-8,14-dioxo-15-oxa-9,21,27-triazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),19,22(26),23-tetraen-20-yl]-6-[(1S)-1-methoxyethyl]-3-pyridinyl]oxy]ethylimino-iminoazanium has a molecular weight of 1023.31 g/mol, XLogP of 6.18, 15 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-[(7S,13S)-7-[[(2S)-2-[[1-[4-(dimethylamino)-4-methylpent-2-ynoyl]azetidin-3-yl]oxy-methylamino]-3-methylbutanoyl]amino]-21-ethyl-17,17-dimethyl-8,14-dioxo-15-oxa-9,21,27-triazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),19,22(26),23-tetraen-20-yl]-6-[(1S)-1-methoxyethyl]-3-pyridinyl]oxy]ethylimino-iminoazanium is sourced from PubChem (CID 176790238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).