(Z)-1-[amino-[2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]propan-2-yl]oxyethyl]amino]-3-[2-ethyl-2-(2,3,3-trimethylbutan-2-yloxymethyl)butoxy]prop-1-en-2-amine;(14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl) 6-[amino-[(Z)-2-amino-3-[2-ethyl-5-hydroxy-2-(hydroxymethyl)-4,4,5-trimethylheptoxy]prop-1-enyl]amino]hexanoate;ethane

C69H118N8O12 — CID 144584910

About (Z)-1-[amino-[2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]propan-2-yl]oxyethyl]amino]-3-[2-ethyl-2-(2,3,3-trimethylbutan-2-yloxymethyl)butoxy]prop-1-en-2-amine;(14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl) 6-[amino-[(Z)-2-amino-3-[2-ethyl-5-hydroxy-2-(hydroxymethyl)-4,4,5-trimethylheptoxy]prop-1-enyl]amino]hexanoate;ethane

(Z)-1-[amino-[2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]propan-2-yl]oxyethyl]amino]-3-[2-ethyl-2-(2,3,3-trimethylbutan-2-yloxymethyl)butoxy]prop-1-en-2-amine;(14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl) 6-[amino-[(Z)-2-amino-3-[2-ethyl-5-hydroxy-2-(hydroxymethyl)-4,4,5-trimethylheptoxy]prop-1-enyl]amino]hexanoate;ethane (PubChem CID 144584910) has the molecular formula C69H118N8O12 and a molecular weight of 1251.75 g/mol. Its IUPAC name is (Z)-1-[amino-[2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]propan-2-yl]oxyethyl]amino]-3-[2-ethyl-2-(2,3,3-trimethylbutan-2-yloxymethyl)butoxy]prop-1-en-2-amine;(14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl) 6-[amino-[(Z)-2-amino-3-[2-ethyl-5-hydroxy-2-(hydroxymethyl)-4,4,5-trimethylheptoxy]prop-1-enyl]amino]hexanoate;ethane.

Molecular Properties

• Compound Name: (Z)-1-[amino-[2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]propan-2-yl]oxyethyl]amino]-3-[2-ethyl-2-(2,3,3-trimethylbutan-2-yloxymethyl)butoxy]prop-1-en-2-amine;(14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl) 6-[amino-[(Z)-2-amino-3-[2-ethyl-5-hydroxy-2-(hydroxymethyl)-4,4,5-trimethylheptoxy]prop-1-enyl]amino]hexanoate;ethane
• PubChem CID: 144584910
• Molecular Formula: C69H118N8O12
• Molecular Weight: 1251.75 g/mol
• Exact Mass: 1250.89
• IUPAC Name: (Z)-1-[amino-[2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]propan-2-yl]oxyethyl]amino]-3-[2-ethyl-2-(2,3,3-trimethylbutan-2-yloxymethyl)butoxy]prop-1-en-2-amine;(14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl) 6-[amino-[(Z)-2-amino-3-[2-ethyl-5-hydroxy-2-(hydroxymethyl)-4,4,5-trimethylheptoxy]prop-1-enyl]amino]hexanoate;ethane
• SMILES: CC.CCC(CC)(COC/C(N)=C/N(N)CCOC(C)(C)COC(C)(C)C)COC(C)(C)C(C)(C)C.CCC(CO)(COC/C(N)=C/N(N)CCCCCC(=O)OC1C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1)CC(C)(C)C(C)(O)CC
• InChI: InChI=1S/C40H55N5O8.C27H57N3O4.C2H6/c1-6-39(5,50)38(3,4)23-40(7-2,24-46)25-51-21-28(41)20-44(42)16-12-8-9-15-33(47)53-35-29-18-32-34-27(17-26-13-10-11-14-31(26)43-34)19-45(32)36(48)30(29)22-52-37(35)49;1-13-27(14-2,21-34-26(11,12)23(3,4)5)20-31-18-22(28)17-30(29)15-16-32-25(9,10)19-33-24(6,7)8;1-2/h10-11,13-14,17-18,20,35,46,50H,6-9,12,15-16,19,21-25,41-42H2,1-5H3;17H,13-16,18-21,28-29H2,1-12H3;1-2H3/b28-20-;22-17-
• InChIKey: VRSIUXLSLGNERE-DFPVNQLUSA-N
• XLogP: 10.85
• TPSA: 284.66 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 20
• Rotatable Bonds: 34
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1251.75
LogP ≤ 5	10.85
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-1-[amino-[2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]propan-2-yl]oxyethyl]amino]-3-[2-ethyl-2-(2,3,3-trimethylbutan-2-yloxymethyl)butoxy]prop-1-en-2-amine;(14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl) 6-[amino-[(Z)-2-amino-3-[2-ethyl-5-hydroxy-2-(hydroxymethyl)-4,4,5-trimethylheptoxy]prop-1-enyl]amino]hexanoate;ethane?

The IUPAC name of (Z)-1-[amino-[2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]propan-2-yl]oxyethyl]amino]-3-[2-ethyl-2-(2,3,3-trimethylbutan-2-yloxymethyl)butoxy]prop-1-en-2-amine;(14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl) 6-[amino-[(Z)-2-amino-3-[2-ethyl-5-hydroxy-2-(hydroxymethyl)-4,4,5-trimethylheptoxy]prop-1-enyl]amino]hexanoate;ethane (CID 144584910) is (Z)-1-[amino-[2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]propan-2-yl]oxyethyl]amino]-3-[2-ethyl-2-(2,3,3-trimethylbutan-2-yloxymethyl)butoxy]prop-1-en-2-amine;(14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl) 6-[amino-[(Z)-2-amino-3-[2-ethyl-5-hydroxy-2-(hydroxymethyl)-4,4,5-trimethylheptoxy]prop-1-enyl]amino]hexanoate;ethane.

What is the SMILES notation for (Z)-1-[amino-[2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]propan-2-yl]oxyethyl]amino]-3-[2-ethyl-2-(2,3,3-trimethylbutan-2-yloxymethyl)butoxy]prop-1-en-2-amine;(14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl) 6-[amino-[(Z)-2-amino-3-[2-ethyl-5-hydroxy-2-(hydroxymethyl)-4,4,5-trimethylheptoxy]prop-1-enyl]amino]hexanoate;ethane?

The canonical SMILES for (Z)-1-[amino-[2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]propan-2-yl]oxyethyl]amino]-3-[2-ethyl-2-(2,3,3-trimethylbutan-2-yloxymethyl)butoxy]prop-1-en-2-amine;(14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl) 6-[amino-[(Z)-2-amino-3-[2-ethyl-5-hydroxy-2-(hydroxymethyl)-4,4,5-trimethylheptoxy]prop-1-enyl]amino]hexanoate;ethane is CC.CCC(CC)(COC/C(N)=C/N(N)CCOC(C)(C)COC(C)(C)C)COC(C)(C)C(C)(C)C.CCC(CO)(COC/C(N)=C/N(N)CCCCCC(=O)OC1C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1)CC(C)(C)C(C)(O)CC.

What is the InChIKey of (Z)-1-[amino-[2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]propan-2-yl]oxyethyl]amino]-3-[2-ethyl-2-(2,3,3-trimethylbutan-2-yloxymethyl)butoxy]prop-1-en-2-amine;(14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl) 6-[amino-[(Z)-2-amino-3-[2-ethyl-5-hydroxy-2-(hydroxymethyl)-4,4,5-trimethylheptoxy]prop-1-enyl]amino]hexanoate;ethane?

The InChIKey is VRSIUXLSLGNERE-DFPVNQLUSA-N. The full InChI is InChI=1S/C40H55N5O8.C27H57N3O4.C2H6/c1-6-39(5,50)38(3,4)23-40(7-2,24-46)25-51-21-28(41)20-44(42)16-12-8-9-15-33(47)53-35-29-18-32-34-27(17-26-13-10-11-14-31(26)43-34)19-45(32)36(48)30(29)22-52-37(35)49;1-13-27(14-2,21-34-26(11,12)23(3,4)5)20-31-18-22(28)17-30(29)15-16-32-25(9,10)19-33-24(6,7)8;1-2/h10-11,13-14,17-18,20,35,46,50H,6-9,12,15-16,19,21-25,41-42H2,1-5H3;17H,13-16,18-21,28-29H2,1-12H3;1-2H3/b28-20-;22-17-;.

What are the key properties of (Z)-1-[amino-[2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]propan-2-yl]oxyethyl]amino]-3-[2-ethyl-2-(2,3,3-trimethylbutan-2-yloxymethyl)butoxy]prop-1-en-2-amine;(14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl) 6-[amino-[(Z)-2-amino-3-[2-ethyl-5-hydroxy-2-(hydroxymethyl)-4,4,5-trimethylheptoxy]prop-1-enyl]amino]hexanoate;ethane?

(Z)-1-[amino-[2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]propan-2-yl]oxyethyl]amino]-3-[2-ethyl-2-(2,3,3-trimethylbutan-2-yloxymethyl)butoxy]prop-1-en-2-amine;(14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl) 6-[amino-[(Z)-2-amino-3-[2-ethyl-5-hydroxy-2-(hydroxymethyl)-4,4,5-trimethylheptoxy]prop-1-enyl]amino]hexanoate;ethane has a molecular weight of 1251.75 g/mol, XLogP of 10.85, 34 rotatable bonds, 6 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-1-[amino-[2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]propan-2-yl]oxyethyl]amino]-3-[2-ethyl-2-(2,3,3-trimethylbutan-2-yloxymethyl)butoxy]prop-1-en-2-amine;(14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl) 6-[amino-[(Z)-2-amino-3-[2-ethyl-5-hydroxy-2-(hydroxymethyl)-4,4,5-trimethylheptoxy]prop-1-enyl]amino]hexanoate;ethane is sourced from PubChem (CID 144584910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).