[4-[[6-amino-2-[[2-[2-(1-ethoxypropan-2-ylamino)-2-oxoethoxy]acetyl]amino]hexanoyl]amino]phenyl]methyl (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

C45H54N6O12 — CID 138631075

About [4-[[6-amino-2-[[2-[2-(1-ethoxypropan-2-ylamino)-2-oxoethoxy]acetyl]amino]hexanoyl]amino]phenyl]methyl (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

[4-[[6-amino-2-[[2-[2-(1-ethoxypropan-2-ylamino)-2-oxoethoxy]acetyl]amino]hexanoyl]amino]phenyl]methyl (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 138631075) has the molecular formula C45H54N6O12 and a molecular weight of 870.96 g/mol. Its IUPAC name is [4-[[6-amino-2-[[2-[2-(1-ethoxypropan-2-ylamino)-2-oxoethoxy]acetyl]amino]hexanoyl]amino]phenyl]methyl (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: [4-[[6-amino-2-[[2-[2-(1-ethoxypropan-2-ylamino)-2-oxoethoxy]acetyl]amino]hexanoyl]amino]phenyl]methyl (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: 138631075
• Molecular Formula: C45H54N6O12
• Molecular Weight: 870.96 g/mol
• Exact Mass: 870.38
• IUPAC Name: [4-[[6-amino-2-[[2-[2-(1-ethoxypropan-2-ylamino)-2-oxoethoxy]acetyl]amino]hexanoyl]amino]phenyl]methyl (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: CCOCC(C)NC(=O)COCC(=O)NC(CCCCN)C(=O)Nc1ccc(COC(=O)OC2(CC)C(=O)OCc3c2cc2n(c3=O)Cc3c-2nc2ccc(O)cc2c3CC)cc1
• InChI: InChI=1S/C45H54N6O12/c1-5-30-31-18-29(52)15-16-35(31)50-40-32(30)20-51-37(40)19-34-33(42(51)56)23-61-43(57)45(34,6-2)63-44(58)62-22-27-11-13-28(14-12-27)48-41(55)36(10-8-9-17-46)49-39(54)25-60-24-38(53)47-26(4)21-59-7-3/h11-16,18-19,26,36,52H,5-10,17,20-25,46H2,1-4H3,(H,47,53)(H,48,55)(H,49,54)
• InChIKey: CGLILXZVEJGSKL-UHFFFAOYSA-N
• XLogP: 3.82
• TPSA: 248.73 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 20
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	870.96
LogP ≤ 5	3.82
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[[6-amino-2-[[2-[2-(1-ethoxypropan-2-ylamino)-2-oxoethoxy]acetyl]amino]hexanoyl]amino]phenyl]methyl (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 [4-[[6-amino-2-[[2-[2-(1-ethoxypropan-2-ylamino)-2-oxoethoxy]acetyl]amino]hexanoyl]amino]phenyl]methyl (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 138631075) is [4-[[6-amino-2-[[2-[2-(1-ethoxypropan-2-ylamino)-2-oxoethoxy]acetyl]amino]hexanoyl]amino]phenyl]methyl (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 [4-[[6-amino-2-[[2-[2-(1-ethoxypropan-2-ylamino)-2-oxoethoxy]acetyl]amino]hexanoyl]amino]phenyl]methyl (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 [4-[[6-amino-2-[[2-[2-(1-ethoxypropan-2-ylamino)-2-oxoethoxy]acetyl]amino]hexanoyl]amino]phenyl]methyl (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 CCOCC(C)NC(=O)COCC(=O)NC(CCCCN)C(=O)Nc1ccc(COC(=O)OC2(CC)C(=O)OCc3c2cc2n(c3=O)Cc3c-2nc2ccc(O)cc2c3CC)cc1.

What is the InChIKey of [4-[[6-amino-2-[[2-[2-(1-ethoxypropan-2-ylamino)-2-oxoethoxy]acetyl]amino]hexanoyl]amino]phenyl]methyl (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 CGLILXZVEJGSKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H54N6O12/c1-5-30-31-18-29(52)15-16-35(31)50-40-32(30)20-51-37(40)19-34-33(42(51)56)23-61-43(57)45(34,6-2)63-44(58)62-22-27-11-13-28(14-12-27)48-41(55)36(10-8-9-17-46)49-39(54)25-60-24-38(53)47-26(4)21-59-7-3/h11-16,18-19,26,36,52H,5-10,17,20-25,46H2,1-4H3,(H,47,53)(H,48,55)(H,49,54).

What are the key properties of [4-[[6-amino-2-[[2-[2-(1-ethoxypropan-2-ylamino)-2-oxoethoxy]acetyl]amino]hexanoyl]amino]phenyl]methyl (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?

[4-[[6-amino-2-[[2-[2-(1-ethoxypropan-2-ylamino)-2-oxoethoxy]acetyl]amino]hexanoyl]amino]phenyl]methyl (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 870.96 g/mol, XLogP of 3.82, 20 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[6-amino-2-[[2-[2-(1-ethoxypropan-2-ylamino)-2-oxoethoxy]acetyl]amino]hexanoyl]amino]phenyl]methyl (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 138631075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).