[(19S)-10,19-diethyl-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-benzyl-N-[4-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]butyl]carbamate

C66H65N9O6 — CID 144964342

About [(19S)-10,19-diethyl-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-benzyl-N-[4-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]butyl]carbamate

[(19S)-10,19-diethyl-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-benzyl-N-[4-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]butyl]carbamate (PubChem CID 144964342) has the molecular formula C66H65N9O6 and a molecular weight of 1080.30 g/mol. Its IUPAC name is [(19S)-10,19-diethyl-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-benzyl-N-[4-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]butyl]carbamate.

Molecular Properties

• Compound Name: [(19S)-10,19-diethyl-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-benzyl-N-[4-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]butyl]carbamate
• PubChem CID: 144964342
• Molecular Formula: C66H65N9O6
• Molecular Weight: 1080.30 g/mol
• Exact Mass: 1079.51
• IUPAC Name: [(19S)-10,19-diethyl-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-benzyl-N-[4-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]butyl]carbamate
• SMILES: CCc1c2c(nc3ccc(OC(=O)N(CCCCOc4cc(CN(Cc5ccccn5)Cc5ccccn5)cc(CN(Cc5ccccn5)Cc5ccccn5)c4)Cc4ccccc4)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@H]3CC
• InChI: InChI=1S/C66H65N9O6/c1-3-55-58-35-53(24-25-61(58)71-63-59(55)44-75-62(63)36-57-56(4-2)65(77)80-45-60(57)64(75)76)81-66(78)74(39-46-18-6-5-7-19-46)30-16-17-31-79-54-33-47(37-72(40-49-20-8-12-26-67-49)41-50-21-9-13-27-68-50)32-48(34-54)38-73(42-51-22-10-14-28-69-51)43-52-23-11-15-29-70-52/h5-15,18-29,32-36,56H,3-4,16-17,30-31,37-45H2,1-2H3/t56-/m0/s1
• InChIKey: XBEREUIGLUBKDM-UWGNJQTFSA-N
• XLogP: 11.38
• TPSA: 158.00 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 23
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1080.30
LogP ≤ 5	11.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(19S)-10,19-diethyl-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-benzyl-N-[4-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]butyl]carbamate?

The IUPAC name of [(19S)-10,19-diethyl-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-benzyl-N-[4-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]butyl]carbamate (CID 144964342) is [(19S)-10,19-diethyl-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-benzyl-N-[4-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]butyl]carbamate.

What is the SMILES notation for [(19S)-10,19-diethyl-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-benzyl-N-[4-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]butyl]carbamate?

The canonical SMILES for [(19S)-10,19-diethyl-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-benzyl-N-[4-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]butyl]carbamate is CCc1c2c(nc3ccc(OC(=O)N(CCCCOc4cc(CN(Cc5ccccn5)Cc5ccccn5)cc(CN(Cc5ccccn5)Cc5ccccn5)c4)Cc4ccccc4)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@H]3CC.

What is the InChIKey of [(19S)-10,19-diethyl-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-benzyl-N-[4-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]butyl]carbamate?

The InChIKey is XBEREUIGLUBKDM-UWGNJQTFSA-N. The full InChI is InChI=1S/C66H65N9O6/c1-3-55-58-35-53(24-25-61(58)71-63-59(55)44-75-62(63)36-57-56(4-2)65(77)80-45-60(57)64(75)76)81-66(78)74(39-46-18-6-5-7-19-46)30-16-17-31-79-54-33-47(37-72(40-49-20-8-12-26-67-49)41-50-21-9-13-27-68-50)32-48(34-54)38-73(42-51-22-10-14-28-69-51)43-52-23-11-15-29-70-52/h5-15,18-29,32-36,56H,3-4,16-17,30-31,37-45H2,1-2H3/t56-/m0/s1.

What are the key properties of [(19S)-10,19-diethyl-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-benzyl-N-[4-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]butyl]carbamate?

[(19S)-10,19-diethyl-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-benzyl-N-[4-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]butyl]carbamate has a molecular weight of 1080.30 g/mol, XLogP of 11.38, 23 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(19S)-10,19-diethyl-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-benzyl-N-[4-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]butyl]carbamate is sourced from PubChem (CID 144964342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).