methyl 5-[[2-[(3S,5R)-3-(4-carbamimidoylphenyl)-1,2-oxazolidin-5-yl]acetyl]amino]heptanoate

C20H30N4O4 — CID 57104446

IUPACmethyl 5-[[2-[(3S,5R)-3-(4-carbamimidoylphenyl)-1,2-oxazolidin-5-yl]acetyl]amino]heptanoate
SMILES[H]/N=C(\N)c1ccc([C@@H]2C[C@H](CC(=O)NC(CC)CCCC(=O)OC)ON2)cc1
InChIInChI=1S/C20H30N4O4/c1-3-15(5-4-6-19(26)27-2)23-18(25)12-16-11-17(24-28-16)13-7-9-14(10-8-13)20(21)22/h7-10,15-17,24H,3-6,11-12H2,1-2H3,(H3,21,22)(H,23,25)/t15?,16-,17+/m1/s1
InChIKeyBNOMCOCBWGCLMO-FGJGXXMFSA-N
MW390.48 g/mol
LogP1.93
Rot. Bonds10

About methyl 5-[[2-[(3S,5R)-3-(4-carbamimidoylphenyl)-1,2-oxazolidin-5-yl]acetyl]amino]heptanoate

methyl 5-[[2-[(3S,5R)-3-(4-carbamimidoylphenyl)-1,2-oxazolidin-5-yl]acetyl]amino]heptanoate (PubChem CID 57104446) has the molecular formula C20H30N4O4 and a molecular weight of 390.48 g/mol. Its IUPAC name is methyl 5-[[2-[(3S,5R)-3-(4-carbamimidoylphenyl)-1,2-oxazolidin-5-yl]acetyl]amino]heptanoate.

Molecular Properties

Compound Namemethyl 5-[[2-[(3S,5R)-3-(4-carbamimidoylphenyl)-1,2-oxazolidin-5-yl]acetyl]amino]heptanoate
PubChem CID57104446
Molecular FormulaC20H30N4O4
Molecular Weight390.48 g/mol
Exact Mass390.23
IUPAC Namemethyl 5-[[2-[(3S,5R)-3-(4-carbamimidoylphenyl)-1,2-oxazolidin-5-yl]acetyl]amino]heptanoate
SMILES[H]/N=C(\N)c1ccc([C@@H]2C[C@H](CC(=O)NC(CC)CCCC(=O)OC)ON2)cc1
InChIInChI=1S/C20H30N4O4/c1-3-15(5-4-6-19(26)27-2)23-18(25)12-16-11-17(24-28-16)13-7-9-14(10-8-13)20(21)22/h7-10,15-17,24H,3-6,11-12H2,1-2H3,(H3,21,22)(H,23,25)/t15?,16-,17+/m1/s1
InChIKeyBNOMCOCBWGCLMO-FGJGXXMFSA-N
XLogP1.93
TPSA126.53 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.48
LogP ≤ 51.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(butoxycarbonylamino)-3-[[2-[(3S,5R)-3-(4-carbamimidoylphenyl)-1,2-oxazolidin-5-yl]acetyl]amino]propanoic acid;hydrochloride
CID 67623675
(2S)-2-amino-2-[[[2-[(3S,5R)-3-(4-carbamimidoylphenyl)-1,2-oxazolidin-5-yl]acetyl]amino]methyl]-3-(2-methylphenyl)-3-oxopropanoic acid
CID 54469646
(2S)-2-amino-3-[[2-[(5S)-3-(4-carbamimidoylphenyl)-1,2-oxazolidin-5-yl]acetyl]amino]-2-(3-methylphenyl)sulfonylpropanoic acid
CID 56976635
2-[[2-[(3S,5R)-3-(4-carbamimidoylphenyl)-5-(2,2,2-trifluoroacetyl)oxy-1,2-oxazolidin-5-yl]acetyl]amino]-5-methoxy-5-oxopentanoic acid
CID 70282479
methyl 3-[[4-(4-carbamimidoylanilino)-4-oxobutanoyl]amino]-5-methoxypentanoate
CID 15432290
3-[4-[[3-(4-carbamimidoylphenyl)-1,2-oxazolidin-5-yl]methyl]-4-hydroxypiperidin-1-yl]propanoic acid
CID 70118799
(2S)-3-[[2-[(5R)-3-(4-carbamimidoylphenyl)-1,2-oxazolidin-5-yl]acetyl]amino]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]propanoic acid;2,2,2-trifluoroacetic acid
CID 70191314
2-[(3S,5R)-3-(4-butoxycarbonyl-2-carbamimidoylphenyl)-1,2-oxazolidin-5-yl]acetic acid
CID 54375613
(2S)-2-[[[2-[(5R)-3-(4-carbamimidoylphenyl)-1,2-oxazolidin-5-yl]acetyl]amino]methyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]butanedioic acid
CID 70190563
N-[(3S)-6-[[2-(4-carbamimidoylphenyl)acetyl]amino]hexan-3-yl]-3-methylbutanamide
CID 57018794
methyl (3R)-3-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-4-phenylbutanoate
CID 10740913
methyl 3-(4-carbamimidoylphenyl)propanoate;hydrochloride
CID 19376397

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[2-[(3S,5R)-3-(4-carbamimidoylphenyl)-1,2-oxazolidin-5-yl]acetyl]amino]heptanoate?
The IUPAC name of methyl 5-[[2-[(3S,5R)-3-(4-carbamimidoylphenyl)-1,2-oxazolidin-5-yl]acetyl]amino]heptanoate (CID 57104446) is methyl 5-[[2-[(3S,5R)-3-(4-carbamimidoylphenyl)-1,2-oxazolidin-5-yl]acetyl]amino]heptanoate.
What is the SMILES notation for methyl 5-[[2-[(3S,5R)-3-(4-carbamimidoylphenyl)-1,2-oxazolidin-5-yl]acetyl]amino]heptanoate?
The canonical SMILES for methyl 5-[[2-[(3S,5R)-3-(4-carbamimidoylphenyl)-1,2-oxazolidin-5-yl]acetyl]amino]heptanoate is [H]/N=C(\N)c1ccc([C@@H]2C[C@H](CC(=O)NC(CC)CCCC(=O)OC)ON2)cc1.
What is the InChIKey of methyl 5-[[2-[(3S,5R)-3-(4-carbamimidoylphenyl)-1,2-oxazolidin-5-yl]acetyl]amino]heptanoate?
The InChIKey is BNOMCOCBWGCLMO-FGJGXXMFSA-N. The full InChI is InChI=1S/C20H30N4O4/c1-3-15(5-4-6-19(26)27-2)23-18(25)12-16-11-17(24-28-16)13-7-9-14(10-8-13)20(21)22/h7-10,15-17,24H,3-6,11-12H2,1-2H3,(H3,21,22)(H,23,25)/t15?,16-,17+/m1/s1.
What are the key properties of methyl 5-[[2-[(3S,5R)-3-(4-carbamimidoylphenyl)-1,2-oxazolidin-5-yl]acetyl]amino]heptanoate?
methyl 5-[[2-[(3S,5R)-3-(4-carbamimidoylphenyl)-1,2-oxazolidin-5-yl]acetyl]amino]heptanoate has a molecular weight of 390.48 g/mol, XLogP of 1.93, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[2-[(3S,5R)-3-(4-carbamimidoylphenyl)-1,2-oxazolidin-5-yl]acetyl]amino]heptanoate is sourced from PubChem (CID 57104446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).