ethyl (3S)-3-[[2-[(4-carbamimidoylphenyl)methoxy]-4-methyl-3-oxo-1,4-benzoxazine-7-carbonyl]amino]-3-phenylpropanoate

C29H30N4O6 — CID 11284767

IUPACethyl (3S)-3-[[2-[(4-carbamimidoylphenyl)methoxy]-4-methyl-3-oxo-1,4-benzoxazine-7-carbonyl]amino]-3-phenylpropanoate
SMILES[H]/N=C(\N)c1ccc(COC2Oc3cc(C(=O)N[C@@H](CC(=O)OCC)c4ccccc4)ccc3N(C)C2=O)cc1
InChIInChI=1S/C29H30N4O6/c1-3-37-25(34)16-22(19-7-5-4-6-8-19)32-27(35)21-13-14-23-24(15-21)39-29(28(36)33(23)2)38-17-18-9-11-20(12-10-18)26(30)31/h4-15,22,29H,3,16-17H2,1-2H3,(H3,30,31)(H,32,35)/t22-,29?/m0/s1
InChIKeyOCZVFIOUSILBIJ-RBQQCVMASA-N
MW530.58 g/mol
LogP3.29
Rot. Bonds10

About ethyl (3S)-3-[[2-[(4-carbamimidoylphenyl)methoxy]-4-methyl-3-oxo-1,4-benzoxazine-7-carbonyl]amino]-3-phenylpropanoate

ethyl (3S)-3-[[2-[(4-carbamimidoylphenyl)methoxy]-4-methyl-3-oxo-1,4-benzoxazine-7-carbonyl]amino]-3-phenylpropanoate (PubChem CID 11284767) has the molecular formula C29H30N4O6 and a molecular weight of 530.58 g/mol. Its IUPAC name is ethyl (3S)-3-[[2-[(4-carbamimidoylphenyl)methoxy]-4-methyl-3-oxo-1,4-benzoxazine-7-carbonyl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Nameethyl (3S)-3-[[2-[(4-carbamimidoylphenyl)methoxy]-4-methyl-3-oxo-1,4-benzoxazine-7-carbonyl]amino]-3-phenylpropanoate
PubChem CID11284767
Molecular FormulaC29H30N4O6
Molecular Weight530.58 g/mol
Exact Mass530.22
IUPAC Nameethyl (3S)-3-[[2-[(4-carbamimidoylphenyl)methoxy]-4-methyl-3-oxo-1,4-benzoxazine-7-carbonyl]amino]-3-phenylpropanoate
SMILES[H]/N=C(\N)c1ccc(COC2Oc3cc(C(=O)N[C@@H](CC(=O)OCC)c4ccccc4)ccc3N(C)C2=O)cc1
InChIInChI=1S/C29H30N4O6/c1-3-37-25(34)16-22(19-7-5-4-6-8-19)32-27(35)21-13-14-23-24(15-21)39-29(28(36)33(23)2)38-17-18-9-11-20(12-10-18)26(30)31/h4-15,22,29H,3,16-17H2,1-2H3,(H3,30,31)(H,32,35)/t22-,29?/m0/s1
InChIKeyOCZVFIOUSILBIJ-RBQQCVMASA-N
XLogP3.29
TPSA144.04 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.58
LogP ≤ 53.29
H-Bond Donors ≤ 53
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 (3S)-3-[[2-[(4-carbamimidoylphenyl)methoxy]-4-methyl-3-oxo-1,4-benzoxazine-7-carbonyl]amino]-3-phenylpropanoate?
The IUPAC name of ethyl (3S)-3-[[2-[(4-carbamimidoylphenyl)methoxy]-4-methyl-3-oxo-1,4-benzoxazine-7-carbonyl]amino]-3-phenylpropanoate (CID 11284767) is ethyl (3S)-3-[[2-[(4-carbamimidoylphenyl)methoxy]-4-methyl-3-oxo-1,4-benzoxazine-7-carbonyl]amino]-3-phenylpropanoate.
What is the SMILES notation for ethyl (3S)-3-[[2-[(4-carbamimidoylphenyl)methoxy]-4-methyl-3-oxo-1,4-benzoxazine-7-carbonyl]amino]-3-phenylpropanoate?
The canonical SMILES for ethyl (3S)-3-[[2-[(4-carbamimidoylphenyl)methoxy]-4-methyl-3-oxo-1,4-benzoxazine-7-carbonyl]amino]-3-phenylpropanoate is [H]/N=C(\N)c1ccc(COC2Oc3cc(C(=O)N[C@@H](CC(=O)OCC)c4ccccc4)ccc3N(C)C2=O)cc1.
What is the InChIKey of ethyl (3S)-3-[[2-[(4-carbamimidoylphenyl)methoxy]-4-methyl-3-oxo-1,4-benzoxazine-7-carbonyl]amino]-3-phenylpropanoate?
The InChIKey is OCZVFIOUSILBIJ-RBQQCVMASA-N. The full InChI is InChI=1S/C29H30N4O6/c1-3-37-25(34)16-22(19-7-5-4-6-8-19)32-27(35)21-13-14-23-24(15-21)39-29(28(36)33(23)2)38-17-18-9-11-20(12-10-18)26(30)31/h4-15,22,29H,3,16-17H2,1-2H3,(H3,30,31)(H,32,35)/t22-,29?/m0/s1.
What are the key properties of ethyl (3S)-3-[[2-[(4-carbamimidoylphenyl)methoxy]-4-methyl-3-oxo-1,4-benzoxazine-7-carbonyl]amino]-3-phenylpropanoate?
ethyl (3S)-3-[[2-[(4-carbamimidoylphenyl)methoxy]-4-methyl-3-oxo-1,4-benzoxazine-7-carbonyl]amino]-3-phenylpropanoate has a molecular weight of 530.58 g/mol, XLogP of 3.29, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-3-[[2-[(4-carbamimidoylphenyl)methoxy]-4-methyl-3-oxo-1,4-benzoxazine-7-carbonyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 11284767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).