(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) 2-[6-[[2-(2-methylprop-2-enoylamino)acetyl]amino]hexanoylamino]acetate

C32H33N5O8 — CID 143793810

About (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) 2-[6-[[2-(2-methylprop-2-enoylamino)acetyl]amino]hexanoylamino]acetate

(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) 2-[6-[[2-(2-methylprop-2-enoylamino)acetyl]amino]hexanoylamino]acetate (PubChem CID 143793810) has the molecular formula C32H33N5O8 and a molecular weight of 615.64 g/mol. Its IUPAC name is (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) 2-[6-[[2-(2-methylprop-2-enoylamino)acetyl]amino]hexanoylamino]acetate.

Molecular Properties

• Compound Name: (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) 2-[6-[[2-(2-methylprop-2-enoylamino)acetyl]amino]hexanoylamino]acetate
• PubChem CID: 143793810
• Molecular Formula: C32H33N5O8
• Molecular Weight: 615.64 g/mol
• Exact Mass: 615.23
• IUPAC Name: (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) 2-[6-[[2-(2-methylprop-2-enoylamino)acetyl]amino]hexanoylamino]acetate
• SMILES: C=C(C)C(=O)NCC(=O)NCCCCCC(=O)NCC(=O)OC1C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1
• InChI: InChI=1S/C32H33N5O8/c1-18(2)30(41)35-14-26(39)33-11-7-3-4-10-25(38)34-15-27(40)45-29-21-13-24-28-20(12-19-8-5-6-9-23(19)36-28)16-37(24)31(42)22(21)17-44-32(29)43/h5-6,8-9,12-13,29H,1,3-4,7,10-11,14-17H2,2H3,(H,33,39)(H,34,38)(H,35,41)
• InChIKey: QQVNINSNSULAEO-UHFFFAOYSA-N
• XLogP: 1.55
• TPSA: 174.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	615.64
LogP ≤ 5	1.55
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (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) 2-[6-[[2-(2-methylprop-2-enoylamino)acetyl]amino]hexanoylamino]acetate?

The IUPAC name of (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) 2-[6-[[2-(2-methylprop-2-enoylamino)acetyl]amino]hexanoylamino]acetate (CID 143793810) is (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) 2-[6-[[2-(2-methylprop-2-enoylamino)acetyl]amino]hexanoylamino]acetate.

What is the SMILES notation for (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) 2-[6-[[2-(2-methylprop-2-enoylamino)acetyl]amino]hexanoylamino]acetate?

The canonical SMILES for (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) 2-[6-[[2-(2-methylprop-2-enoylamino)acetyl]amino]hexanoylamino]acetate is C=C(C)C(=O)NCC(=O)NCCCCCC(=O)NCC(=O)OC1C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1.

What is the InChIKey of (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) 2-[6-[[2-(2-methylprop-2-enoylamino)acetyl]amino]hexanoylamino]acetate?

The InChIKey is QQVNINSNSULAEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33N5O8/c1-18(2)30(41)35-14-26(39)33-11-7-3-4-10-25(38)34-15-27(40)45-29-21-13-24-28-20(12-19-8-5-6-9-23(19)36-28)16-37(24)31(42)22(21)17-44-32(29)43/h5-6,8-9,12-13,29H,1,3-4,7,10-11,14-17H2,2H3,(H,33,39)(H,34,38)(H,35,41).

What are the key properties of (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) 2-[6-[[2-(2-methylprop-2-enoylamino)acetyl]amino]hexanoylamino]acetate?

(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) 2-[6-[[2-(2-methylprop-2-enoylamino)acetyl]amino]hexanoylamino]acetate has a molecular weight of 615.64 g/mol, XLogP of 1.55, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (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) 2-[6-[[2-(2-methylprop-2-enoylamino)acetyl]amino]hexanoylamino]acetate is sourced from PubChem (CID 143793810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).