2-[[6-amino-2-[[4-[[(19S)-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]oxy]-4-oxobutanoyl]amino]hexanoyl]amino]octadecanoic acid;tert-butyl 2-[[6-amino-2-[[4-[[(19S)-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]oxy]-4-oxobutanoyl]amino]hexanoyl]amino]octadecanoate;tert-butyl formate

C105H152N10O20 — CID 162066237

About 2-[[6-amino-2-[[4-[[(19S)-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]oxy]-4-oxobutanoyl]amino]hexanoyl]amino]octadecanoic acid;tert-butyl 2-[[6-amino-2-[[4-[[(19S)-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]oxy]-4-oxobutanoyl]amino]hexanoyl]amino]octadecanoate;tert-butyl formate

2-[[6-amino-2-[[4-[[(19S)-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]oxy]-4-oxobutanoyl]amino]hexanoyl]amino]octadecanoic acid;tert-butyl 2-[[6-amino-2-[[4-[[(19S)-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]oxy]-4-oxobutanoyl]amino]hexanoyl]amino]octadecanoate;tert-butyl formate (PubChem CID 162066237) has the molecular formula C105H152N10O20 and a molecular weight of 1874.42 g/mol. Its IUPAC name is 2-[[6-amino-2-[[4-[[(19S)-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]oxy]-4-oxobutanoyl]amino]hexanoyl]amino]octadecanoic acid;tert-butyl 2-[[6-amino-2-[[4-[[(19S)-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]oxy]-4-oxobutanoyl]amino]hexanoyl]amino]octadecanoate;tert-butyl formate.

Molecular Properties

• Compound Name: 2-[[6-amino-2-[[4-[[(19S)-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]oxy]-4-oxobutanoyl]amino]hexanoyl]amino]octadecanoic acid;tert-butyl 2-[[6-amino-2-[[4-[[(19S)-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]oxy]-4-oxobutanoyl]amino]hexanoyl]amino]octadecanoate;tert-butyl formate
• PubChem CID: 162066237
• Molecular Formula: C105H152N10O20
• Molecular Weight: 1874.42 g/mol
• Exact Mass: 1873.12
• IUPAC Name: 2-[[6-amino-2-[[4-[[(19S)-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]oxy]-4-oxobutanoyl]amino]hexanoyl]amino]octadecanoic acid;tert-butyl 2-[[6-amino-2-[[4-[[(19S)-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]oxy]-4-oxobutanoyl]amino]hexanoyl]amino]octadecanoate;tert-butyl formate
• SMILES: CC(C)(C)OC=O.CCCCCCCCCCCCCCCCC(NC(=O)C(CCCCN)NC(=O)CCC(=O)O[C@]1(CC)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1)C(=O)O.CCCCCCCCCCCCCCCCC(NC(=O)C(CCCCN)NC(=O)CCC(=O)O[C@]1(CC)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C52H75N5O9.C48H67N5O9.C5H10O2/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20-28-42(49(62)66-51(3,4)5)56-47(60)41(27-23-24-31-53)54-44(58)29-30-45(59)65-52(7-2)39-33-43-46-37(32-36-25-21-22-26-40(36)55-46)34-57(43)48(61)38(39)35-64-50(52)63;1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-25-39(46(58)59)52-44(56)38(24-20-21-28-49)50-41(54)26-27-42(55)62-48(4-2)36-30-40-43-34(29-33-22-18-19-23-37(33)51-43)31-53(40)45(57)35(36)32-61-47(48)60;1-5(2,3)7-4-6/h21-22,25-26,32-33,41-42H,6-20,23-24,27-31,34-35,53H2,1-5H3,(H,54,58)(H,56,60);18-19,22-23,29-30,38-39H,3-17,20-21,24-28,31-32,49H2,1-2H3,(H,50,54)(H,52,56)(H,58,59);4H,1-3H3/t41?,42?,52-;38?,39?,48-;/m00./s1
• InChIKey: ZAMLZAYDGAKWPT-KCVAJXQISA-N
• XLogP: 17.15
• TPSA: 433.32 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 25
• Rotatable Bonds: 57
• Heavy Atoms: 135
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1874.42
LogP ≤ 5	17.15
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[6-amino-2-[[4-[[(19S)-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]oxy]-4-oxobutanoyl]amino]hexanoyl]amino]octadecanoic acid;tert-butyl 2-[[6-amino-2-[[4-[[(19S)-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]oxy]-4-oxobutanoyl]amino]hexanoyl]amino]octadecanoate;tert-butyl formate?

The IUPAC name of 2-[[6-amino-2-[[4-[[(19S)-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]oxy]-4-oxobutanoyl]amino]hexanoyl]amino]octadecanoic acid;tert-butyl 2-[[6-amino-2-[[4-[[(19S)-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]oxy]-4-oxobutanoyl]amino]hexanoyl]amino]octadecanoate;tert-butyl formate (CID 162066237) is 2-[[6-amino-2-[[4-[[(19S)-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]oxy]-4-oxobutanoyl]amino]hexanoyl]amino]octadecanoic acid;tert-butyl 2-[[6-amino-2-[[4-[[(19S)-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]oxy]-4-oxobutanoyl]amino]hexanoyl]amino]octadecanoate;tert-butyl formate.

What is the SMILES notation for 2-[[6-amino-2-[[4-[[(19S)-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]oxy]-4-oxobutanoyl]amino]hexanoyl]amino]octadecanoic acid;tert-butyl 2-[[6-amino-2-[[4-[[(19S)-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]oxy]-4-oxobutanoyl]amino]hexanoyl]amino]octadecanoate;tert-butyl formate?

The canonical SMILES for 2-[[6-amino-2-[[4-[[(19S)-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]oxy]-4-oxobutanoyl]amino]hexanoyl]amino]octadecanoic acid;tert-butyl 2-[[6-amino-2-[[4-[[(19S)-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]oxy]-4-oxobutanoyl]amino]hexanoyl]amino]octadecanoate;tert-butyl formate is CC(C)(C)OC=O.CCCCCCCCCCCCCCCCC(NC(=O)C(CCCCN)NC(=O)CCC(=O)O[C@]1(CC)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1)C(=O)O.CCCCCCCCCCCCCCCCC(NC(=O)C(CCCCN)NC(=O)CCC(=O)O[C@]1(CC)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1)C(=O)OC(C)(C)C.

What is the InChIKey of 2-[[6-amino-2-[[4-[[(19S)-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]oxy]-4-oxobutanoyl]amino]hexanoyl]amino]octadecanoic acid;tert-butyl 2-[[6-amino-2-[[4-[[(19S)-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]oxy]-4-oxobutanoyl]amino]hexanoyl]amino]octadecanoate;tert-butyl formate?

The InChIKey is ZAMLZAYDGAKWPT-KCVAJXQISA-N. The full InChI is InChI=1S/C52H75N5O9.C48H67N5O9.C5H10O2/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20-28-42(49(62)66-51(3,4)5)56-47(60)41(27-23-24-31-53)54-44(58)29-30-45(59)65-52(7-2)39-33-43-46-37(32-36-25-21-22-26-40(36)55-46)34-57(43)48(61)38(39)35-64-50(52)63;1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-25-39(46(58)59)52-44(56)38(24-20-21-28-49)50-41(54)26-27-42(55)62-48(4-2)36-30-40-43-34(29-33-22-18-19-23-37(33)51-43)31-53(40)45(57)35(36)32-61-47(48)60;1-5(2,3)7-4-6/h21-22,25-26,32-33,41-42H,6-20,23-24,27-31,34-35,53H2,1-5H3,(H,54,58)(H,56,60);18-19,22-23,29-30,38-39H,3-17,20-21,24-28,31-32,49H2,1-2H3,(H,50,54)(H,52,56)(H,58,59);4H,1-3H3/t41?,42?,52-;38?,39?,48-;/m00./s1.

What are the key properties of 2-[[6-amino-2-[[4-[[(19S)-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]oxy]-4-oxobutanoyl]amino]hexanoyl]amino]octadecanoic acid;tert-butyl 2-[[6-amino-2-[[4-[[(19S)-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]oxy]-4-oxobutanoyl]amino]hexanoyl]amino]octadecanoate;tert-butyl formate?

2-[[6-amino-2-[[4-[[(19S)-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]oxy]-4-oxobutanoyl]amino]hexanoyl]amino]octadecanoic acid;tert-butyl 2-[[6-amino-2-[[4-[[(19S)-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]oxy]-4-oxobutanoyl]amino]hexanoyl]amino]octadecanoate;tert-butyl formate has a molecular weight of 1874.42 g/mol, XLogP of 17.15, 57 rotatable bonds, 7 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[6-amino-2-[[4-[[(19S)-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]oxy]-4-oxobutanoyl]amino]hexanoyl]amino]octadecanoic acid;tert-butyl 2-[[6-amino-2-[[4-[[(19S)-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]oxy]-4-oxobutanoyl]amino]hexanoyl]amino]octadecanoate;tert-butyl formate is sourced from PubChem (CID 162066237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).