1-[2-[[3-[2-[7-[(Z)-N'-hydroxycarbamimidoyl]-3-oxo-1,4-benzoxazin-4-yl]ethyl]benzoyl]amino]acetyl]piperidine-4-carboxylic acid

C26H29N5O7 — CID 155066806

IUPAC1-[2-[[3-[2-[7-[(Z)-N'-hydroxycarbamimidoyl]-3-oxo-1,4-benzoxazin-4-yl]ethyl]benzoyl]amino]acetyl]piperidine-4-carboxylic acid
SMILESN/C(=N\O)c1ccc2c(c1)OCC(=O)N2CCc1cccc(C(=O)NCC(=O)N2CCC(C(=O)O)CC2)c1
InChIInChI=1S/C26H29N5O7/c27-24(29-37)18-4-5-20-21(13-18)38-15-23(33)31(20)11-6-16-2-1-3-19(12-16)25(34)28-14-22(32)30-9-7-17(8-10-30)26(35)36/h1-5,12-13,17,37H,6-11,14-15H2,(H2,27,29)(H,28,34)(H,35,36)
InChIKeyBPWRHFDWJSZGEZ-UHFFFAOYSA-N
MW523.55 g/mol
LogP0.80
Rot. Bonds8

About 1-[2-[[3-[2-[7-[(Z)-N'-hydroxycarbamimidoyl]-3-oxo-1,4-benzoxazin-4-yl]ethyl]benzoyl]amino]acetyl]piperidine-4-carboxylic acid

1-[2-[[3-[2-[7-[(Z)-N'-hydroxycarbamimidoyl]-3-oxo-1,4-benzoxazin-4-yl]ethyl]benzoyl]amino]acetyl]piperidine-4-carboxylic acid (PubChem CID 155066806) has the molecular formula C26H29N5O7 and a molecular weight of 523.55 g/mol. Its IUPAC name is 1-[2-[[3-[2-[7-[(Z)-N'-hydroxycarbamimidoyl]-3-oxo-1,4-benzoxazin-4-yl]ethyl]benzoyl]amino]acetyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-[[3-[2-[7-[(Z)-N'-hydroxycarbamimidoyl]-3-oxo-1,4-benzoxazin-4-yl]ethyl]benzoyl]amino]acetyl]piperidine-4-carboxylic acid
PubChem CID155066806
Molecular FormulaC26H29N5O7
Molecular Weight523.55 g/mol
Exact Mass523.21
IUPAC Name1-[2-[[3-[2-[7-[(Z)-N'-hydroxycarbamimidoyl]-3-oxo-1,4-benzoxazin-4-yl]ethyl]benzoyl]amino]acetyl]piperidine-4-carboxylic acid
SMILESN/C(=N\O)c1ccc2c(c1)OCC(=O)N2CCc1cccc(C(=O)NCC(=O)N2CCC(C(=O)O)CC2)c1
InChIInChI=1S/C26H29N5O7/c27-24(29-37)18-4-5-20-21(13-18)38-15-23(33)31(20)11-6-16-2-1-3-19(12-16)25(34)28-14-22(32)30-9-7-17(8-10-30)26(35)36/h1-5,12-13,17,37H,6-11,14-15H2,(H2,27,29)(H,28,34)(H,35,36)
InChIKeyBPWRHFDWJSZGEZ-UHFFFAOYSA-N
XLogP0.80
TPSA174.86 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.55
LogP ≤ 50.80
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'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-[2-[[3-[2-[7-[(Z)-N'-hydroxycarbamimidoyl]-3-oxo-1,4-benzoxazin-4-yl]ethyl]benzoyl]amino]acetyl]piperidine-4-carboxylic acid with MolForge

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Related Compounds

3-oxo-4-(2-phenylethyl)-N-(4-phenylmethoxycyclohexyl)-1,4-benzoxazine-7-carboxamide
CID 139779581
3-[(7-methyl-3-oxo-1,4-benzoxazin-4-yl)methyl]-N-[3-(2-methylpiperidin-1-yl)propyl]benzamide
CID 4676190
1-[2-[(4-phenylbenzoyl)amino]acetyl]piperidine-4-carboxamide
CID 36929560
3-bromo-N-[[3-(N'-hydroxycarbamimidoyl)phenyl]methyl]benzamide
CID 76932708
1-[2-[[2-[(3-fluorobenzoyl)amino]acetyl]-methylamino]acetyl]piperidine-4-carboxylic acid
CID 120525585
3-[(7-methyl-3-oxo-1,4-benzoxazin-4-yl)methyl]-N-propan-2-ylbenzamide
CID 4221788
3-chloro-N-[2-oxo-2-[4-(2-phenylethyl)piperazin-1-yl]ethyl]benzamide
CID 35951576
4-heptyl-3-oxo-1,4-benzoxazine-7-carboxylic acid
CID 82025318
4-[3-oxo-3-[4-(2-phenylethyl)piperazin-1-yl]propyl]-1,4-benzoxazin-3-one
CID 35951831
N-[2-(4-benzoylpiperidin-1-yl)-2-oxoethyl]-4-chlorobenzamide
CID 41308736
N-[2-[3-[(2,4-dioxo-1,3-oxazolidin-3-yl)methyl]azetidin-1-yl]-2-oxoethyl]benzamide
CID 122274905
1-[2-[(3-chlorobenzoyl)amino]acetyl]-N-phenylpiperidine-4-carboxamide
CID 55397777

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[3-[2-[7-[(Z)-N'-hydroxycarbamimidoyl]-3-oxo-1,4-benzoxazin-4-yl]ethyl]benzoyl]amino]acetyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[2-[[3-[2-[7-[(Z)-N'-hydroxycarbamimidoyl]-3-oxo-1,4-benzoxazin-4-yl]ethyl]benzoyl]amino]acetyl]piperidine-4-carboxylic acid (CID 155066806) is 1-[2-[[3-[2-[7-[(Z)-N'-hydroxycarbamimidoyl]-3-oxo-1,4-benzoxazin-4-yl]ethyl]benzoyl]amino]acetyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[2-[[3-[2-[7-[(Z)-N'-hydroxycarbamimidoyl]-3-oxo-1,4-benzoxazin-4-yl]ethyl]benzoyl]amino]acetyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[2-[[3-[2-[7-[(Z)-N'-hydroxycarbamimidoyl]-3-oxo-1,4-benzoxazin-4-yl]ethyl]benzoyl]amino]acetyl]piperidine-4-carboxylic acid is N/C(=N\O)c1ccc2c(c1)OCC(=O)N2CCc1cccc(C(=O)NCC(=O)N2CCC(C(=O)O)CC2)c1.
What is the InChIKey of 1-[2-[[3-[2-[7-[(Z)-N'-hydroxycarbamimidoyl]-3-oxo-1,4-benzoxazin-4-yl]ethyl]benzoyl]amino]acetyl]piperidine-4-carboxylic acid?
The InChIKey is BPWRHFDWJSZGEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5O7/c27-24(29-37)18-4-5-20-21(13-18)38-15-23(33)31(20)11-6-16-2-1-3-19(12-16)25(34)28-14-22(32)30-9-7-17(8-10-30)26(35)36/h1-5,12-13,17,37H,6-11,14-15H2,(H2,27,29)(H,28,34)(H,35,36).
What are the key properties of 1-[2-[[3-[2-[7-[(Z)-N'-hydroxycarbamimidoyl]-3-oxo-1,4-benzoxazin-4-yl]ethyl]benzoyl]amino]acetyl]piperidine-4-carboxylic acid?
1-[2-[[3-[2-[7-[(Z)-N'-hydroxycarbamimidoyl]-3-oxo-1,4-benzoxazin-4-yl]ethyl]benzoyl]amino]acetyl]piperidine-4-carboxylic acid has a molecular weight of 523.55 g/mol, XLogP of 0.80, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[3-[2-[7-[(Z)-N'-hydroxycarbamimidoyl]-3-oxo-1,4-benzoxazin-4-yl]ethyl]benzoyl]amino]acetyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 155066806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).