[2-[[6-Amino-2-[[2-[2-[(1-ethoxy-2-methylpropan-2-yl)amino]-2-oxoethoxy]acetyl]amino]hexanoyl]amino]-3-methylbutyl] (10,19-diethyl-7-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl) carbonate

C44H60N6O12 — CID 130439391

About [2-[[6-Amino-2-[[2-[2-[(1-ethoxy-2-methylpropan-2-yl)amino]-2-oxoethoxy]acetyl]amino]hexanoyl]amino]-3-methylbutyl] (10,19-diethyl-7-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl) carbonate

[2-[[6-Amino-2-[[2-[2-[(1-ethoxy-2-methylpropan-2-yl)amino]-2-oxoethoxy]acetyl]amino]hexanoyl]amino]-3-methylbutyl] (10,19-diethyl-7-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl) carbonate (PubChem CID 130439391) has the molecular formula C44H60N6O12 and a molecular weight of 865.00 g/mol. Its IUPAC name is [2-[[6-amino-2-[[2-[2-[(1-ethoxy-2-methylpropan-2-yl)amino]-2-oxoethoxy]acetyl]amino]hexanoyl]amino]-3-methylbutyl] (10,19-diethyl-7-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl) carbonate.

Molecular Properties

• Compound Name: [2-[[6-Amino-2-[[2-[2-[(1-ethoxy-2-methylpropan-2-yl)amino]-2-oxoethoxy]acetyl]amino]hexanoyl]amino]-3-methylbutyl] (10,19-diethyl-7-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl) carbonate
• PubChem CID: 130439391
• Molecular Formula: C44H60N6O12
• Molecular Weight: 865.00 g/mol
• Exact Mass: 864.43
• IUPAC Name: [2-[[6-amino-2-[[2-[2-[(1-ethoxy-2-methylpropan-2-yl)amino]-2-oxoethoxy]acetyl]amino]hexanoyl]amino]-3-methylbutyl] (10,19-diethyl-7-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl) carbonate
• SMILES: CCC1=C2CN3C(=CC4=C(C3=O)COC(=O)C4(CC)OC(=O)OCC(C(C)C)NC(=O)C(CCCCN)NC(=O)COCC(=O)NC(C)(C)COCC)C2=NC5=C1C=C(C=C5)O
• InChI: InChI=1S/C44H60N6O12/c1-8-27-28-17-26(51)14-15-32(28)47-38-29(27)19-50-35(38)18-31-30(40(50)55)20-60-41(56)44(31,9-2)62-42(57)61-21-34(25(4)5)48-39(54)33(13-11-12-16-45)46-36(52)22-59-23-37(53)49-43(6,7)24-58-10-3/h14-15,17-18,25,33-34,51H,8-13,16,19-24,45H2,1-7H3,(H,46,52)(H,48,54)(H,49,53)
• InChIKey: BRPODAZIXTZTHR-UHFFFAOYSA-N
• XLogP: 2.70
• TPSA: 247.00 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 23
• Heavy Atoms: 62
• Complexity: 1720

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	865.00
LogP ≤ 5	2.70
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[[6-Amino-2-[[2-[2-[(1-ethoxy-2-methylpropan-2-yl)amino]-2-oxoethoxy]acetyl]amino]hexanoyl]amino]-3-methylbutyl] (10,19-diethyl-7-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl) carbonate?

The IUPAC name of [2-[[6-Amino-2-[[2-[2-[(1-ethoxy-2-methylpropan-2-yl)amino]-2-oxoethoxy]acetyl]amino]hexanoyl]amino]-3-methylbutyl] (10,19-diethyl-7-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl) carbonate (CID 130439391) is [2-[[6-amino-2-[[2-[2-[(1-ethoxy-2-methylpropan-2-yl)amino]-2-oxoethoxy]acetyl]amino]hexanoyl]amino]-3-methylbutyl] (10,19-diethyl-7-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl) carbonate.

What is the SMILES notation for [2-[[6-Amino-2-[[2-[2-[(1-ethoxy-2-methylpropan-2-yl)amino]-2-oxoethoxy]acetyl]amino]hexanoyl]amino]-3-methylbutyl] (10,19-diethyl-7-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl) carbonate?

The canonical SMILES for [2-[[6-Amino-2-[[2-[2-[(1-ethoxy-2-methylpropan-2-yl)amino]-2-oxoethoxy]acetyl]amino]hexanoyl]amino]-3-methylbutyl] (10,19-diethyl-7-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl) carbonate is CCC1=C2CN3C(=CC4=C(C3=O)COC(=O)C4(CC)OC(=O)OCC(C(C)C)NC(=O)C(CCCCN)NC(=O)COCC(=O)NC(C)(C)COCC)C2=NC5=C1C=C(C=C5)O.

What is the InChIKey of [2-[[6-Amino-2-[[2-[2-[(1-ethoxy-2-methylpropan-2-yl)amino]-2-oxoethoxy]acetyl]amino]hexanoyl]amino]-3-methylbutyl] (10,19-diethyl-7-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl) carbonate?

The InChIKey is BRPODAZIXTZTHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H60N6O12/c1-8-27-28-17-26(51)14-15-32(28)47-38-29(27)19-50-35(38)18-31-30(40(50)55)20-60-41(56)44(31,9-2)62-42(57)61-21-34(25(4)5)48-39(54)33(13-11-12-16-45)46-36(52)22-59-23-37(53)49-43(6,7)24-58-10-3/h14-15,17-18,25,33-34,51H,8-13,16,19-24,45H2,1-7H3,(H,46,52)(H,48,54)(H,49,53).

What are the key properties of [2-[[6-Amino-2-[[2-[2-[(1-ethoxy-2-methylpropan-2-yl)amino]-2-oxoethoxy]acetyl]amino]hexanoyl]amino]-3-methylbutyl] (10,19-diethyl-7-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl) carbonate?

[2-[[6-Amino-2-[[2-[2-[(1-ethoxy-2-methylpropan-2-yl)amino]-2-oxoethoxy]acetyl]amino]hexanoyl]amino]-3-methylbutyl] (10,19-diethyl-7-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl) carbonate has a molecular weight of 865.00 g/mol, XLogP of 2.70, 23 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[6-Amino-2-[[2-[2-[(1-ethoxy-2-methylpropan-2-yl)amino]-2-oxoethoxy]acetyl]amino]hexanoyl]amino]-3-methylbutyl] (10,19-diethyl-7-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl) carbonate is sourced from PubChem (CID 130439391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).