ethyl 2-[(4-carbamimidoyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl)oxy]-2-[4-(1-carbamimidoylpiperidin-4-yl)oxyphenyl]acetate

C26H34N6O5 — CID 139812307

IUPACethyl 2-[(4-carbamimidoyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl)oxy]-2-[4-(1-carbamimidoylpiperidin-4-yl)oxyphenyl]acetate
SMILES[H]/N=C(\N)N1CCC(Oc2ccc(C(Oc3ccc4c(c3)CN(/C(N)=N/[H])CCO4)C(=O)OCC)cc2)CC1
InChIInChI=1S/C26H34N6O5/c1-2-34-24(33)23(37-21-7-8-22-18(15-21)16-32(26(29)30)13-14-35-22)17-3-5-19(6-4-17)36-20-9-11-31(12-10-20)25(27)28/h3-8,15,20,23H,2,9-14,16H2,1H3,(H3,27,28)(H3,29,30)
InChIKeyVCTSGACMEZHSNI-UHFFFAOYSA-N
MW510.60 g/mol
LogP2.19
Rot. Bonds7

About ethyl 2-[(4-carbamimidoyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl)oxy]-2-[4-(1-carbamimidoylpiperidin-4-yl)oxyphenyl]acetate

ethyl 2-[(4-carbamimidoyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl)oxy]-2-[4-(1-carbamimidoylpiperidin-4-yl)oxyphenyl]acetate (PubChem CID 139812307) has the molecular formula C26H34N6O5 and a molecular weight of 510.60 g/mol. Its IUPAC name is ethyl 2-[(4-carbamimidoyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl)oxy]-2-[4-(1-carbamimidoylpiperidin-4-yl)oxyphenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[(4-carbamimidoyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl)oxy]-2-[4-(1-carbamimidoylpiperidin-4-yl)oxyphenyl]acetate
PubChem CID139812307
Molecular FormulaC26H34N6O5
Molecular Weight510.60 g/mol
Exact Mass510.26
IUPAC Nameethyl 2-[(4-carbamimidoyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl)oxy]-2-[4-(1-carbamimidoylpiperidin-4-yl)oxyphenyl]acetate
SMILES[H]/N=C(\N)N1CCC(Oc2ccc(C(Oc3ccc4c(c3)CN(/C(N)=N/[H])CCO4)C(=O)OCC)cc2)CC1
InChIInChI=1S/C26H34N6O5/c1-2-34-24(33)23(37-21-7-8-22-18(15-21)16-32(26(29)30)13-14-35-22)17-3-5-19(6-4-17)36-20-9-11-31(12-10-20)25(27)28/h3-8,15,20,23H,2,9-14,16H2,1H3,(H3,27,28)(H3,29,30)
InChIKeyVCTSGACMEZHSNI-UHFFFAOYSA-N
XLogP2.19
TPSA160.21 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.60
LogP ≤ 52.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4-carbamimidoyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl)oxy]-2-[4-(1-carbamimidoylpiperidin-4-yl)oxyphenyl]acetate?
The IUPAC name of ethyl 2-[(4-carbamimidoyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl)oxy]-2-[4-(1-carbamimidoylpiperidin-4-yl)oxyphenyl]acetate (CID 139812307) is ethyl 2-[(4-carbamimidoyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl)oxy]-2-[4-(1-carbamimidoylpiperidin-4-yl)oxyphenyl]acetate.
What is the SMILES notation for ethyl 2-[(4-carbamimidoyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl)oxy]-2-[4-(1-carbamimidoylpiperidin-4-yl)oxyphenyl]acetate?
The canonical SMILES for ethyl 2-[(4-carbamimidoyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl)oxy]-2-[4-(1-carbamimidoylpiperidin-4-yl)oxyphenyl]acetate is [H]/N=C(\N)N1CCC(Oc2ccc(C(Oc3ccc4c(c3)CN(/C(N)=N/[H])CCO4)C(=O)OCC)cc2)CC1.
What is the InChIKey of ethyl 2-[(4-carbamimidoyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl)oxy]-2-[4-(1-carbamimidoylpiperidin-4-yl)oxyphenyl]acetate?
The InChIKey is VCTSGACMEZHSNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N6O5/c1-2-34-24(33)23(37-21-7-8-22-18(15-21)16-32(26(29)30)13-14-35-22)17-3-5-19(6-4-17)36-20-9-11-31(12-10-20)25(27)28/h3-8,15,20,23H,2,9-14,16H2,1H3,(H3,27,28)(H3,29,30).
What are the key properties of ethyl 2-[(4-carbamimidoyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl)oxy]-2-[4-(1-carbamimidoylpiperidin-4-yl)oxyphenyl]acetate?
ethyl 2-[(4-carbamimidoyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl)oxy]-2-[4-(1-carbamimidoylpiperidin-4-yl)oxyphenyl]acetate has a molecular weight of 510.60 g/mol, XLogP of 2.19, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4-carbamimidoyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl)oxy]-2-[4-(1-carbamimidoylpiperidin-4-yl)oxyphenyl]acetate is sourced from PubChem (CID 139812307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).