[(19S)-10,19-diethyl-19-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-7-yl] 4-[[(2R)-4-amino-2-(octanoylamino)-4-oxobutanoyl]amino]-2,2-dimethylbutanoate

C40H51N5O9 — CID 146388587

About [(19S)-10,19-diethyl-19-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-7-yl] 4-[[(2R)-4-amino-2-(octanoylamino)-4-oxobutanoyl]amino]-2,2-dimethylbutanoate

[(19S)-10,19-diethyl-19-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-7-yl] 4-[[(2R)-4-amino-2-(octanoylamino)-4-oxobutanoyl]amino]-2,2-dimethylbutanoate (PubChem CID 146388587) has the molecular formula C40H51N5O9 and a molecular weight of 745.87 g/mol. Its IUPAC name is [(19S)-10,19-diethyl-19-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-7-yl] 4-[[(2R)-4-amino-2-(octanoylamino)-4-oxobutanoyl]amino]-2,2-dimethylbutanoate.

Molecular Properties

• Compound Name: [(19S)-10,19-diethyl-19-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-7-yl] 4-[[(2R)-4-amino-2-(octanoylamino)-4-oxobutanoyl]amino]-2,2-dimethylbutanoate
• PubChem CID: 146388587
• Molecular Formula: C40H51N5O9
• Molecular Weight: 745.87 g/mol
• Exact Mass: 745.37
• IUPAC Name: [(19S)-10,19-diethyl-19-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-7-yl] 4-[[(2R)-4-amino-2-(octanoylamino)-4-oxobutanoyl]amino]-2,2-dimethylbutanoate
• SMILES: CCCCCCCC(=O)N[C@H](CC(N)=O)C(=O)NCCC(C)(C)C(=O)Oc1ccc2nc3c(c(CC)c2c1)Cn1c-3cc2c(c1=O)COC(=O)[C@]2(O)CC
• InChI: InChI=1S/C40H51N5O9/c1-6-9-10-11-12-13-33(47)43-30(20-32(41)46)35(48)42-17-16-39(4,5)37(50)54-23-14-15-29-25(18-23)24(7-2)26-21-45-31(34(26)44-29)19-28-27(36(45)49)22-53-38(51)40(28,52)8-3/h14-15,18-19,30,52H,6-13,16-17,20-22H2,1-5H3,(H2,41,46)(H,42,48)(H,43,47)/t30-,40+/m1/s1
• InChIKey: JPZCALACUVTWNL-FRRBMJAGSA-N
• XLogP: 3.80
• TPSA: 209.01 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 17
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	745.87
LogP ≤ 5	3.80
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(19S)-10,19-diethyl-19-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-7-yl] 4-[[(2R)-4-amino-2-(octanoylamino)-4-oxobutanoyl]amino]-2,2-dimethylbutanoate?

The IUPAC name of [(19S)-10,19-diethyl-19-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-7-yl] 4-[[(2R)-4-amino-2-(octanoylamino)-4-oxobutanoyl]amino]-2,2-dimethylbutanoate (CID 146388587) is [(19S)-10,19-diethyl-19-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-7-yl] 4-[[(2R)-4-amino-2-(octanoylamino)-4-oxobutanoyl]amino]-2,2-dimethylbutanoate.

What is the SMILES notation for [(19S)-10,19-diethyl-19-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-7-yl] 4-[[(2R)-4-amino-2-(octanoylamino)-4-oxobutanoyl]amino]-2,2-dimethylbutanoate?

The canonical SMILES for [(19S)-10,19-diethyl-19-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-7-yl] 4-[[(2R)-4-amino-2-(octanoylamino)-4-oxobutanoyl]amino]-2,2-dimethylbutanoate is CCCCCCCC(=O)N[C@H](CC(N)=O)C(=O)NCCC(C)(C)C(=O)Oc1ccc2nc3c(c(CC)c2c1)Cn1c-3cc2c(c1=O)COC(=O)[C@]2(O)CC.

What is the InChIKey of [(19S)-10,19-diethyl-19-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-7-yl] 4-[[(2R)-4-amino-2-(octanoylamino)-4-oxobutanoyl]amino]-2,2-dimethylbutanoate?

The InChIKey is JPZCALACUVTWNL-FRRBMJAGSA-N. The full InChI is InChI=1S/C40H51N5O9/c1-6-9-10-11-12-13-33(47)43-30(20-32(41)46)35(48)42-17-16-39(4,5)37(50)54-23-14-15-29-25(18-23)24(7-2)26-21-45-31(34(26)44-29)19-28-27(36(45)49)22-53-38(51)40(28,52)8-3/h14-15,18-19,30,52H,6-13,16-17,20-22H2,1-5H3,(H2,41,46)(H,42,48)(H,43,47)/t30-,40+/m1/s1.

What are the key properties of [(19S)-10,19-diethyl-19-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-7-yl] 4-[[(2R)-4-amino-2-(octanoylamino)-4-oxobutanoyl]amino]-2,2-dimethylbutanoate?

[(19S)-10,19-diethyl-19-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-7-yl] 4-[[(2R)-4-amino-2-(octanoylamino)-4-oxobutanoyl]amino]-2,2-dimethylbutanoate has a molecular weight of 745.87 g/mol, XLogP of 3.80, 17 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(19S)-10,19-diethyl-19-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-7-yl] 4-[[(2R)-4-amino-2-(octanoylamino)-4-oxobutanoyl]amino]-2,2-dimethylbutanoate is sourced from PubChem (CID 146388587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).