tert-butyl 2-[4-[(19S)-10,19-diethyl-19-[4-[[1-[(2-methylpropan-2-yl)oxy]-1-oxooctan-2-yl]amino]-4-oxobutanoyl]oxy-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-7-yl]butyl]octanoate

C54H77N3O10 — CID 90325253

About tert-butyl 2-[4-[(19S)-10,19-diethyl-19-[4-[[1-[(2-methylpropan-2-yl)oxy]-1-oxooctan-2-yl]amino]-4-oxobutanoyl]oxy-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-7-yl]butyl]octanoate

tert-butyl 2-[4-[(19S)-10,19-diethyl-19-[4-[[1-[(2-methylpropan-2-yl)oxy]-1-oxooctan-2-yl]amino]-4-oxobutanoyl]oxy-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-7-yl]butyl]octanoate (PubChem CID 90325253) has the molecular formula C54H77N3O10 and a molecular weight of 928.22 g/mol. Its IUPAC name is tert-butyl 2-[4-[(19S)-10,19-diethyl-19-[4-[[1-[(2-methylpropan-2-yl)oxy]-1-oxooctan-2-yl]amino]-4-oxobutanoyl]oxy-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-7-yl]butyl]octanoate.

Molecular Properties

• Compound Name: tert-butyl 2-[4-[(19S)-10,19-diethyl-19-[4-[[1-[(2-methylpropan-2-yl)oxy]-1-oxooctan-2-yl]amino]-4-oxobutanoyl]oxy-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-7-yl]butyl]octanoate
• PubChem CID: 90325253
• Molecular Formula: C54H77N3O10
• Molecular Weight: 928.22 g/mol
• Exact Mass: 927.56
• IUPAC Name: tert-butyl 2-[4-[(19S)-10,19-diethyl-19-[4-[[1-[(2-methylpropan-2-yl)oxy]-1-oxooctan-2-yl]amino]-4-oxobutanoyl]oxy-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-7-yl]butyl]octanoate
• SMILES: CCCCCCC(CCCCc1ccc2nc3c(c(CC)c2c1)Cn1c-3cc2c(c1=O)COC(=O)[C@@]2(CC)OC(=O)CCC(=O)NC(CCCCCC)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
• InChI: InChI=1S/C54H77N3O10/c1-11-15-17-19-24-36(49(61)66-52(5,6)7)25-22-21-23-35-27-28-42-38(31-35)37(13-3)39-33-57-44(47(39)56-42)32-41-40(48(57)60)34-64-51(63)54(41,14-4)65-46(59)30-29-45(58)55-43(26-20-18-16-12-2)50(62)67-53(8,9)10/h27-28,31-32,36,43H,11-26,29-30,33-34H2,1-10H3,(H,55,58)/t36?,43?,54-/m0/s1
• InChIKey: CEOBSXCFWTUOJW-CXIMVGASSA-N
• XLogP: 10.41
• TPSA: 169.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 24
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	928.22
LogP ≤ 5	10.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-[(19S)-10,19-diethyl-19-[4-[[1-[(2-methylpropan-2-yl)oxy]-1-oxooctan-2-yl]amino]-4-oxobutanoyl]oxy-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-7-yl]butyl]octanoate?

The IUPAC name of tert-butyl 2-[4-[(19S)-10,19-diethyl-19-[4-[[1-[(2-methylpropan-2-yl)oxy]-1-oxooctan-2-yl]amino]-4-oxobutanoyl]oxy-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-7-yl]butyl]octanoate (CID 90325253) is tert-butyl 2-[4-[(19S)-10,19-diethyl-19-[4-[[1-[(2-methylpropan-2-yl)oxy]-1-oxooctan-2-yl]amino]-4-oxobutanoyl]oxy-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-7-yl]butyl]octanoate.

What is the SMILES notation for tert-butyl 2-[4-[(19S)-10,19-diethyl-19-[4-[[1-[(2-methylpropan-2-yl)oxy]-1-oxooctan-2-yl]amino]-4-oxobutanoyl]oxy-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-7-yl]butyl]octanoate?

The canonical SMILES for tert-butyl 2-[4-[(19S)-10,19-diethyl-19-[4-[[1-[(2-methylpropan-2-yl)oxy]-1-oxooctan-2-yl]amino]-4-oxobutanoyl]oxy-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-7-yl]butyl]octanoate is CCCCCCC(CCCCc1ccc2nc3c(c(CC)c2c1)Cn1c-3cc2c(c1=O)COC(=O)[C@@]2(CC)OC(=O)CCC(=O)NC(CCCCCC)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl 2-[4-[(19S)-10,19-diethyl-19-[4-[[1-[(2-methylpropan-2-yl)oxy]-1-oxooctan-2-yl]amino]-4-oxobutanoyl]oxy-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-7-yl]butyl]octanoate?

The InChIKey is CEOBSXCFWTUOJW-CXIMVGASSA-N. The full InChI is InChI=1S/C54H77N3O10/c1-11-15-17-19-24-36(49(61)66-52(5,6)7)25-22-21-23-35-27-28-42-38(31-35)37(13-3)39-33-57-44(47(39)56-42)32-41-40(48(57)60)34-64-51(63)54(41,14-4)65-46(59)30-29-45(58)55-43(26-20-18-16-12-2)50(62)67-53(8,9)10/h27-28,31-32,36,43H,11-26,29-30,33-34H2,1-10H3,(H,55,58)/t36?,43?,54-/m0/s1.

What are the key properties of tert-butyl 2-[4-[(19S)-10,19-diethyl-19-[4-[[1-[(2-methylpropan-2-yl)oxy]-1-oxooctan-2-yl]amino]-4-oxobutanoyl]oxy-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-7-yl]butyl]octanoate?

tert-butyl 2-[4-[(19S)-10,19-diethyl-19-[4-[[1-[(2-methylpropan-2-yl)oxy]-1-oxooctan-2-yl]amino]-4-oxobutanoyl]oxy-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-7-yl]butyl]octanoate has a molecular weight of 928.22 g/mol, XLogP of 10.41, 24 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[4-[(19S)-10,19-diethyl-19-[4-[[1-[(2-methylpropan-2-yl)oxy]-1-oxooctan-2-yl]amino]-4-oxobutanoyl]oxy-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-7-yl]butyl]octanoate is sourced from PubChem (CID 90325253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).