(10-ethyl-19-methoxy-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) N-[2-[(5R)-5-(octanoylamino)-3,6-dioxodiazinan-1-yl]ethyl]carbamate

C36H42N6O9 — CID 146388893

About (10-ethyl-19-methoxy-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) N-[2-[(5R)-5-(octanoylamino)-3,6-dioxodiazinan-1-yl]ethyl]carbamate

(10-ethyl-19-methoxy-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) N-[2-[(5R)-5-(octanoylamino)-3,6-dioxodiazinan-1-yl]ethyl]carbamate (PubChem CID 146388893) has the molecular formula C36H42N6O9 and a molecular weight of 702.76 g/mol. Its IUPAC name is (10-ethyl-19-methoxy-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) N-[2-[(5R)-5-(octanoylamino)-3,6-dioxodiazinan-1-yl]ethyl]carbamate.

Molecular Properties

• Compound Name: (10-ethyl-19-methoxy-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) N-[2-[(5R)-5-(octanoylamino)-3,6-dioxodiazinan-1-yl]ethyl]carbamate
• PubChem CID: 146388893
• Molecular Formula: C36H42N6O9
• Molecular Weight: 702.76 g/mol
• Exact Mass: 702.30
• IUPAC Name: (10-ethyl-19-methoxy-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) N-[2-[(5R)-5-(octanoylamino)-3,6-dioxodiazinan-1-yl]ethyl]carbamate
• SMILES: CCCCCCCC(=O)N[C@@H]1CC(=O)NN(CCNC(=O)Oc2ccc3nc4c(c(CC)c3c2)Cn2c-4cc3c(c2=O)COC(=O)C3OC)C1=O
• InChI: InChI=1S/C36H42N6O9/c1-4-6-7-8-9-10-29(43)38-27-17-30(44)40-42(34(27)46)14-13-37-36(48)51-20-11-12-26-22(15-20)21(5-2)24-18-41-28(31(24)39-26)16-23-25(33(41)45)19-50-35(47)32(23)49-3/h11-12,15-16,27,32H,4-10,13-14,17-19H2,1-3H3,(H,37,48)(H,38,43)(H,40,44)/t27-,32?/m1/s1
• InChIKey: ZSYKFSNCOKUGLL-XIDOUCRZSA-N
• XLogP: 2.93
• TPSA: 187.26 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	702.76
LogP ≤ 5	2.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (10-ethyl-19-methoxy-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) N-[2-[(5R)-5-(octanoylamino)-3,6-dioxodiazinan-1-yl]ethyl]carbamate?

The IUPAC name of (10-ethyl-19-methoxy-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) N-[2-[(5R)-5-(octanoylamino)-3,6-dioxodiazinan-1-yl]ethyl]carbamate (CID 146388893) is (10-ethyl-19-methoxy-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) N-[2-[(5R)-5-(octanoylamino)-3,6-dioxodiazinan-1-yl]ethyl]carbamate.

What is the SMILES notation for (10-ethyl-19-methoxy-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) N-[2-[(5R)-5-(octanoylamino)-3,6-dioxodiazinan-1-yl]ethyl]carbamate?

The canonical SMILES for (10-ethyl-19-methoxy-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) N-[2-[(5R)-5-(octanoylamino)-3,6-dioxodiazinan-1-yl]ethyl]carbamate is CCCCCCCC(=O)N[C@@H]1CC(=O)NN(CCNC(=O)Oc2ccc3nc4c(c(CC)c3c2)Cn2c-4cc3c(c2=O)COC(=O)C3OC)C1=O.

What is the InChIKey of (10-ethyl-19-methoxy-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) N-[2-[(5R)-5-(octanoylamino)-3,6-dioxodiazinan-1-yl]ethyl]carbamate?

The InChIKey is ZSYKFSNCOKUGLL-XIDOUCRZSA-N. The full InChI is InChI=1S/C36H42N6O9/c1-4-6-7-8-9-10-29(43)38-27-17-30(44)40-42(34(27)46)14-13-37-36(48)51-20-11-12-26-22(15-20)21(5-2)24-18-41-28(31(24)39-26)16-23-25(33(41)45)19-50-35(47)32(23)49-3/h11-12,15-16,27,32H,4-10,13-14,17-19H2,1-3H3,(H,37,48)(H,38,43)(H,40,44)/t27-,32?/m1/s1.

What are the key properties of (10-ethyl-19-methoxy-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) N-[2-[(5R)-5-(octanoylamino)-3,6-dioxodiazinan-1-yl]ethyl]carbamate?

(10-ethyl-19-methoxy-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) N-[2-[(5R)-5-(octanoylamino)-3,6-dioxodiazinan-1-yl]ethyl]carbamate has a molecular weight of 702.76 g/mol, XLogP of 2.93, 13 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (10-ethyl-19-methoxy-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) N-[2-[(5R)-5-(octanoylamino)-3,6-dioxodiazinan-1-yl]ethyl]carbamate is sourced from PubChem (CID 146388893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).