(8-bromo-19-ethyl-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-19-yl) 2-[1-[[[2-[(2-amino-3-methylbutanoyl)amino]-5-(carbamoylamino)pentanoyl]amino]methyl]cyclohexyl]acetate

C40H50BrN7O8 — CID 123913267

About (8-bromo-19-ethyl-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-19-yl) 2-[1-[[[2-[(2-amino-3-methylbutanoyl)amino]-5-(carbamoylamino)pentanoyl]amino]methyl]cyclohexyl]acetate

(8-bromo-19-ethyl-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-19-yl) 2-[1-[[[2-[(2-amino-3-methylbutanoyl)amino]-5-(carbamoylamino)pentanoyl]amino]methyl]cyclohexyl]acetate (PubChem CID 123913267) has the molecular formula C40H50BrN7O8 and a molecular weight of 836.78 g/mol. Its IUPAC name is (8-bromo-19-ethyl-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-19-yl) 2-[1-[[[2-[(2-amino-3-methylbutanoyl)amino]-5-(carbamoylamino)pentanoyl]amino]methyl]cyclohexyl]acetate.

Molecular Properties

• Compound Name: (8-bromo-19-ethyl-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-19-yl) 2-[1-[[[2-[(2-amino-3-methylbutanoyl)amino]-5-(carbamoylamino)pentanoyl]amino]methyl]cyclohexyl]acetate
• PubChem CID: 123913267
• Molecular Formula: C40H50BrN7O8
• Molecular Weight: 836.78 g/mol
• Exact Mass: 835.29
• IUPAC Name: (8-bromo-19-ethyl-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-19-yl) 2-[1-[[[2-[(2-amino-3-methylbutanoyl)amino]-5-(carbamoylamino)pentanoyl]amino]methyl]cyclohexyl]acetate
• SMILES: CCC1(OC(=O)CC2(CNC(=O)C(CCCNC(N)=O)NC(=O)C(N)C(C)C)CCCCC2)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(Br)cccc3nc2-1
• InChI: InChI=1S/C40H50BrN7O8/c1-4-40(26-17-30-33-23(16-24-27(41)10-8-11-28(24)46-33)19-48(30)36(52)25(26)20-55-37(40)53)56-31(49)18-39(13-6-5-7-14-39)21-45-34(50)29(12-9-15-44-38(43)54)47-35(51)32(42)22(2)3/h8,10-11,16-17,22,29,32H,4-7,9,12-15,18-21,42H2,1-3H3,(H,45,50)(H,47,51)(H3,43,44,54)
• InChIKey: XZQHYPLEJYWHGB-UHFFFAOYSA-N
• XLogP: 3.77
• TPSA: 226.83 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	836.78
LogP ≤ 5	3.77
H-Bond Donors ≤ 5	5
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 (8-bromo-19-ethyl-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-19-yl) 2-[1-[[[2-[(2-amino-3-methylbutanoyl)amino]-5-(carbamoylamino)pentanoyl]amino]methyl]cyclohexyl]acetate?

The IUPAC name of (8-bromo-19-ethyl-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-19-yl) 2-[1-[[[2-[(2-amino-3-methylbutanoyl)amino]-5-(carbamoylamino)pentanoyl]amino]methyl]cyclohexyl]acetate (CID 123913267) is (8-bromo-19-ethyl-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-19-yl) 2-[1-[[[2-[(2-amino-3-methylbutanoyl)amino]-5-(carbamoylamino)pentanoyl]amino]methyl]cyclohexyl]acetate.

What is the SMILES notation for (8-bromo-19-ethyl-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-19-yl) 2-[1-[[[2-[(2-amino-3-methylbutanoyl)amino]-5-(carbamoylamino)pentanoyl]amino]methyl]cyclohexyl]acetate?

The canonical SMILES for (8-bromo-19-ethyl-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-19-yl) 2-[1-[[[2-[(2-amino-3-methylbutanoyl)amino]-5-(carbamoylamino)pentanoyl]amino]methyl]cyclohexyl]acetate is CCC1(OC(=O)CC2(CNC(=O)C(CCCNC(N)=O)NC(=O)C(N)C(C)C)CCCCC2)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(Br)cccc3nc2-1.

What is the InChIKey of (8-bromo-19-ethyl-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-19-yl) 2-[1-[[[2-[(2-amino-3-methylbutanoyl)amino]-5-(carbamoylamino)pentanoyl]amino]methyl]cyclohexyl]acetate?

The InChIKey is XZQHYPLEJYWHGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H50BrN7O8/c1-4-40(26-17-30-33-23(16-24-27(41)10-8-11-28(24)46-33)19-48(30)36(52)25(26)20-55-37(40)53)56-31(49)18-39(13-6-5-7-14-39)21-45-34(50)29(12-9-15-44-38(43)54)47-35(51)32(42)22(2)3/h8,10-11,16-17,22,29,32H,4-7,9,12-15,18-21,42H2,1-3H3,(H,45,50)(H,47,51)(H3,43,44,54).

What are the key properties of (8-bromo-19-ethyl-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-19-yl) 2-[1-[[[2-[(2-amino-3-methylbutanoyl)amino]-5-(carbamoylamino)pentanoyl]amino]methyl]cyclohexyl]acetate?

(8-bromo-19-ethyl-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-19-yl) 2-[1-[[[2-[(2-amino-3-methylbutanoyl)amino]-5-(carbamoylamino)pentanoyl]amino]methyl]cyclohexyl]acetate has a molecular weight of 836.78 g/mol, XLogP of 3.77, 14 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (8-bromo-19-ethyl-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-19-yl) 2-[1-[[[2-[(2-amino-3-methylbutanoyl)amino]-5-(carbamoylamino)pentanoyl]amino]methyl]cyclohexyl]acetate is sourced from PubChem (CID 123913267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).