(19-ethyl-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) (2S)-2-[acetyl(methyl)amino]-2-aminoacetate;hydrochloride

C25H25ClN4O6 — CID 67041091

About (19-ethyl-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) (2S)-2-[acetyl(methyl)amino]-2-aminoacetate;hydrochloride

(19-ethyl-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) (2S)-2-[acetyl(methyl)amino]-2-aminoacetate;hydrochloride (PubChem CID 67041091) has the molecular formula C25H25ClN4O6 and a molecular weight of 512.95 g/mol. Its IUPAC name is (19-ethyl-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) (2S)-2-[acetyl(methyl)amino]-2-aminoacetate;hydrochloride.

Molecular Properties

• Compound Name: (19-ethyl-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) (2S)-2-[acetyl(methyl)amino]-2-aminoacetate;hydrochloride
• PubChem CID: 67041091
• Molecular Formula: C25H25ClN4O6
• Molecular Weight: 512.95 g/mol
• Exact Mass: 512.15
• IUPAC Name: (19-ethyl-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) (2S)-2-[acetyl(methyl)amino]-2-aminoacetate;hydrochloride
• SMILES: CCC1(OC(=O)[C@@H](N)N(C)C(C)=O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1.Cl
• InChI: InChI=1S/C25H24N4O6.ClH/c1-4-25(35-23(32)21(26)28(3)13(2)30)17-10-19-20-15(9-14-7-5-6-8-18(14)27-20)11-29(19)22(31)16(17)12-34-24(25)33;/h5-10,21H,4,11-12,26H2,1-3H3;1H/t21-,25?;/m0./s1
• InChIKey: DIBVXNNXOBQYSZ-HVQOWYNLSA-N
• XLogP: 1.82
• TPSA: 133.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.95
LogP ≤ 5	1.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (19-ethyl-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) (2S)-2-[acetyl(methyl)amino]-2-aminoacetate;hydrochloride?

The IUPAC name of (19-ethyl-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) (2S)-2-[acetyl(methyl)amino]-2-aminoacetate;hydrochloride (CID 67041091) is (19-ethyl-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) (2S)-2-[acetyl(methyl)amino]-2-aminoacetate;hydrochloride.

What is the SMILES notation for (19-ethyl-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) (2S)-2-[acetyl(methyl)amino]-2-aminoacetate;hydrochloride?

The canonical SMILES for (19-ethyl-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) (2S)-2-[acetyl(methyl)amino]-2-aminoacetate;hydrochloride is CCC1(OC(=O)[C@@H](N)N(C)C(C)=O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1.Cl.

What is the InChIKey of (19-ethyl-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) (2S)-2-[acetyl(methyl)amino]-2-aminoacetate;hydrochloride?

The InChIKey is DIBVXNNXOBQYSZ-HVQOWYNLSA-N. The full InChI is InChI=1S/C25H24N4O6.ClH/c1-4-25(35-23(32)21(26)28(3)13(2)30)17-10-19-20-15(9-14-7-5-6-8-18(14)27-20)11-29(19)22(31)16(17)12-34-24(25)33;/h5-10,21H,4,11-12,26H2,1-3H3;1H/t21-,25?;/m0./s1.

What are the key properties of (19-ethyl-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) (2S)-2-[acetyl(methyl)amino]-2-aminoacetate;hydrochloride?

(19-ethyl-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) (2S)-2-[acetyl(methyl)amino]-2-aminoacetate;hydrochloride has a molecular weight of 512.95 g/mol, XLogP of 1.82, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (19-ethyl-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) (2S)-2-[acetyl(methyl)amino]-2-aminoacetate;hydrochloride is sourced from PubChem (CID 67041091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).