[(19S)-10-[2-[acetyl(propan-2-yl)amino]ethyl]-19-ethyl-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] [4-[[(2R)-2-[3-[5-(2-aminoethoxy)-2-oxopentoxy]-2-oxopropyl]-6-(2-tritioethylamino)hexanoyl]amino]phenyl]methyl carbonate

C53H68N6O12 — CID 161160489

About [(19S)-10-[2-[acetyl(propan-2-yl)amino]ethyl]-19-ethyl-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] [4-[[(2R)-2-[3-[5-(2-aminoethoxy)-2-oxopentoxy]-2-oxopropyl]-6-(2-tritioethylamino)hexanoyl]amino]phenyl]methyl carbonate

[(19S)-10-[2-[acetyl(propan-2-yl)amino]ethyl]-19-ethyl-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] [4-[[(2R)-2-[3-[5-(2-aminoethoxy)-2-oxopentoxy]-2-oxopropyl]-6-(2-tritioethylamino)hexanoyl]amino]phenyl]methyl carbonate (PubChem CID 161160489) has the molecular formula C53H68N6O12 and a molecular weight of 983.17 g/mol. Its IUPAC name is [(19S)-10-[2-[acetyl(propan-2-yl)amino]ethyl]-19-ethyl-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] [4-[[(2R)-2-[3-[5-(2-aminoethoxy)-2-oxopentoxy]-2-oxopropyl]-6-(2-tritioethylamino)hexanoyl]amino]phenyl]methyl carbonate.

Molecular Properties

• Compound Name: [(19S)-10-[2-[acetyl(propan-2-yl)amino]ethyl]-19-ethyl-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] [4-[[(2R)-2-[3-[5-(2-aminoethoxy)-2-oxopentoxy]-2-oxopropyl]-6-(2-tritioethylamino)hexanoyl]amino]phenyl]methyl carbonate
• PubChem CID: 161160489
• Molecular Formula: C53H68N6O12
• Molecular Weight: 983.17 g/mol
• Exact Mass: 982.50
• IUPAC Name: [(19S)-10-[2-[acetyl(propan-2-yl)amino]ethyl]-19-ethyl-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] [4-[[(2R)-2-[3-[5-(2-aminoethoxy)-2-oxopentoxy]-2-oxopropyl]-6-(2-tritioethylamino)hexanoyl]amino]phenyl]methyl carbonate
• SMILES: [3H]CCNCCCC[C@H](CC(=O)COCC(=O)CCCOCCN)C(=O)Nc1ccc(COC(=O)O[C@]2(CC)C(=O)OCc3c2cc2n(c3=O)Cc3c-2nc2ccccc2c3CCN(C(C)=O)C(C)C)cc1
• InChI: InChI=1S/C53H68N6O12/c1-6-53(45-28-47-48-43(29-59(47)50(64)44(45)33-69-51(53)65)41(21-24-58(34(3)4)35(5)60)42-15-8-9-16-46(42)57-48)71-52(66)70-30-36-17-19-38(20-18-36)56-49(63)37(13-10-11-23-55-7-2)27-40(62)32-68-31-39(61)14-12-25-67-26-22-54/h8-9,15-20,28,34,37,55H,6-7,10-14,21-27,29-33,54H2,1-5H3,(H,56,63)/t37-,53+/m1/s1/i2T
• InChIKey: YWRAQEYRLDALQE-FOQLRBGQSA-N
• XLogP: 5.88
• TPSA: 236.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 29
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	983.17
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(19S)-10-[2-[acetyl(propan-2-yl)amino]ethyl]-19-ethyl-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] [4-[[(2R)-2-[3-[5-(2-aminoethoxy)-2-oxopentoxy]-2-oxopropyl]-6-(2-tritioethylamino)hexanoyl]amino]phenyl]methyl carbonate?

The IUPAC name of [(19S)-10-[2-[acetyl(propan-2-yl)amino]ethyl]-19-ethyl-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] [4-[[(2R)-2-[3-[5-(2-aminoethoxy)-2-oxopentoxy]-2-oxopropyl]-6-(2-tritioethylamino)hexanoyl]amino]phenyl]methyl carbonate (CID 161160489) is [(19S)-10-[2-[acetyl(propan-2-yl)amino]ethyl]-19-ethyl-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] [4-[[(2R)-2-[3-[5-(2-aminoethoxy)-2-oxopentoxy]-2-oxopropyl]-6-(2-tritioethylamino)hexanoyl]amino]phenyl]methyl carbonate.

What is the SMILES notation for [(19S)-10-[2-[acetyl(propan-2-yl)amino]ethyl]-19-ethyl-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] [4-[[(2R)-2-[3-[5-(2-aminoethoxy)-2-oxopentoxy]-2-oxopropyl]-6-(2-tritioethylamino)hexanoyl]amino]phenyl]methyl carbonate?

The canonical SMILES for [(19S)-10-[2-[acetyl(propan-2-yl)amino]ethyl]-19-ethyl-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] [4-[[(2R)-2-[3-[5-(2-aminoethoxy)-2-oxopentoxy]-2-oxopropyl]-6-(2-tritioethylamino)hexanoyl]amino]phenyl]methyl carbonate is [3H]CCNCCCC[C@H](CC(=O)COCC(=O)CCCOCCN)C(=O)Nc1ccc(COC(=O)O[C@]2(CC)C(=O)OCc3c2cc2n(c3=O)Cc3c-2nc2ccccc2c3CCN(C(C)=O)C(C)C)cc1.

What is the InChIKey of [(19S)-10-[2-[acetyl(propan-2-yl)amino]ethyl]-19-ethyl-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] [4-[[(2R)-2-[3-[5-(2-aminoethoxy)-2-oxopentoxy]-2-oxopropyl]-6-(2-tritioethylamino)hexanoyl]amino]phenyl]methyl carbonate?

The InChIKey is YWRAQEYRLDALQE-FOQLRBGQSA-N. The full InChI is InChI=1S/C53H68N6O12/c1-6-53(45-28-47-48-43(29-59(47)50(64)44(45)33-69-51(53)65)41(21-24-58(34(3)4)35(5)60)42-15-8-9-16-46(42)57-48)71-52(66)70-30-36-17-19-38(20-18-36)56-49(63)37(13-10-11-23-55-7-2)27-40(62)32-68-31-39(61)14-12-25-67-26-22-54/h8-9,15-20,28,34,37,55H,6-7,10-14,21-27,29-33,54H2,1-5H3,(H,56,63)/t37-,53+/m1/s1/i2T.

What are the key properties of [(19S)-10-[2-[acetyl(propan-2-yl)amino]ethyl]-19-ethyl-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] [4-[[(2R)-2-[3-[5-(2-aminoethoxy)-2-oxopentoxy]-2-oxopropyl]-6-(2-tritioethylamino)hexanoyl]amino]phenyl]methyl carbonate?

[(19S)-10-[2-[acetyl(propan-2-yl)amino]ethyl]-19-ethyl-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] [4-[[(2R)-2-[3-[5-(2-aminoethoxy)-2-oxopentoxy]-2-oxopropyl]-6-(2-tritioethylamino)hexanoyl]amino]phenyl]methyl carbonate has a molecular weight of 983.17 g/mol, XLogP of 5.88, 29 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [(19S)-10-[2-[acetyl(propan-2-yl)amino]ethyl]-19-ethyl-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] [4-[[(2R)-2-[3-[5-(2-aminoethoxy)-2-oxopentoxy]-2-oxopropyl]-6-(2-tritioethylamino)hexanoyl]amino]phenyl]methyl carbonate is sourced from PubChem (CID 161160489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).