1-[2-(4-carbamimidoylphenyl)-1-carboxyethyl]-3-[(6,7-dimethoxynaphthalen-2-yl)-sulfinatoamino]-2-oxopiperidine

C27H29N4O7S- — CID 57003092

IUPAC1-[2-(4-carbamimidoylphenyl)-1-carboxyethyl]-3-[(6,7-dimethoxynaphthalen-2-yl)-sulfinatoamino]-2-oxopiperidine
SMILES[H]/N=C(\N)c1ccc(CC(C(=O)O)N2CCCC(N(c3ccc4cc(OC)c(OC)cc4c3)S(=O)[O-])C2=O)cc1
InChIInChI=1S/C27H30N4O7S/c1-37-23-14-18-9-10-20(13-19(18)15-24(23)38-2)31(39(35)36)21-4-3-11-30(26(21)32)22(27(33)34)12-16-5-7-17(8-6-16)25(28)29/h5-10,13-15,21-22H,3-4,11-12H2,1-2H3,(H3,28,29)(H,33,34)(H,35,36)/p-1
InChIKeyCNLBOKJGZROXTG-UHFFFAOYSA-M
MW553.62 g/mol
LogP2.43
Rot. Bonds10

About 1-[2-(4-carbamimidoylphenyl)-1-carboxyethyl]-3-[(6,7-dimethoxynaphthalen-2-yl)-sulfinatoamino]-2-oxopiperidine

1-[2-(4-carbamimidoylphenyl)-1-carboxyethyl]-3-[(6,7-dimethoxynaphthalen-2-yl)-sulfinatoamino]-2-oxopiperidine (PubChem CID 57003092) has the molecular formula C27H29N4O7S- and a molecular weight of 553.62 g/mol. Its IUPAC name is 1-[2-(4-carbamimidoylphenyl)-1-carboxyethyl]-3-[(6,7-dimethoxynaphthalen-2-yl)-sulfinatoamino]-2-oxopiperidine.

Molecular Properties

Compound Name1-[2-(4-carbamimidoylphenyl)-1-carboxyethyl]-3-[(6,7-dimethoxynaphthalen-2-yl)-sulfinatoamino]-2-oxopiperidine
PubChem CID57003092
Molecular FormulaC27H29N4O7S-
Molecular Weight553.62 g/mol
Exact Mass553.18
IUPAC Name1-[2-(4-carbamimidoylphenyl)-1-carboxyethyl]-3-[(6,7-dimethoxynaphthalen-2-yl)-sulfinatoamino]-2-oxopiperidine
SMILES[H]/N=C(\N)c1ccc(CC(C(=O)O)N2CCCC(N(c3ccc4cc(OC)c(OC)cc4c3)S(=O)[O-])C2=O)cc1
InChIInChI=1S/C27H30N4O7S/c1-37-23-14-18-9-10-20(13-19(18)15-24(23)38-2)31(39(35)36)21-4-3-11-30(26(21)32)22(27(33)34)12-16-5-7-17(8-6-16)25(28)29/h5-10,13-15,21-22H,3-4,11-12H2,1-2H3,(H3,28,29)(H,33,34)(H,35,36)/p-1
InChIKeyCNLBOKJGZROXTG-UHFFFAOYSA-M
XLogP2.43
TPSA169.31 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.62
LogP ≤ 52.43
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'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

3-(4-carbamimidoylphenyl)-2-[3-[(6-methoxynaphthalen-2-yl)-sulfinoamino]-2-oxopyrrolidin-1-yl]propanoic acid
CID 57321305
3-(4-carbamimidoylphenyl)-2-[3-(naphthalen-2-ylsulfonylamino)-2-oxopiperidin-1-yl]propanoic acid
CID 18989285
ethyl 2-[3-(benzo[f][1,3]benzodioxol-6-ylsulfonylamino)-2-oxopiperidin-1-yl]-3-(4-carbamimidoylphenyl)propanoate
CID 18989338
4-[2-[3-[(7-methoxynaphthalen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]-3-oxo-3-piperidin-1-ylpropyl]benzenecarboximidamide
CID 18989287
2-[4-[4-(4-carbamimidoylphenoxy)butyl]-2,3-dioxopiperazin-1-yl]-3-(4-fluorophenyl)propanoic acid
CID 67554940
2-[1-[(2R)-1-(N-benzylsulfonyl-4-carbamimidoylanilino)propan-2-yl]piperidin-4-yl]-N-(4-methoxyphenyl)acetamide
CID 42644818
3-(7-carbamimidoylnaphthalen-2-yl)-2-[4-[(3R)-1-ethanimidoylpiperidin-3-yl]oxyphenyl]propanoic acid
CID 139614556
2-[N-(7-carbamimidoylnaphthalene-2-carbonyl)-4-(1-ethanimidoylpiperidin-4-yl)oxyanilino]acetic acid
CID 139881441
(2S)-2-[4-[2-[(4-carbamimidoylbenzoyl)amino]acetyl]-3-(carboxymethyl)-2-oxopiperazin-1-yl]-3-phenylpropanoic acid
CID 70043259
3-(4-methoxyphenyl)-2-piperidin-1-ylpropanoic acid
CID 82091210
3-[[2-[1-(4-carbamimidoylphenyl)-2-oxopiperidin-3-yl]acetyl]amino]-3-(4-methoxyphenyl)propanoic acid
CID 70279078
3-[(6-aminonaphthalen-2-yl)-sulfinoamino]-1-[(5-carbamimidoylthiophen-3-yl)methyl]-2-oxopyrrolidine
CID 57284068

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-carbamimidoylphenyl)-1-carboxyethyl]-3-[(6,7-dimethoxynaphthalen-2-yl)-sulfinatoamino]-2-oxopiperidine?
The IUPAC name of 1-[2-(4-carbamimidoylphenyl)-1-carboxyethyl]-3-[(6,7-dimethoxynaphthalen-2-yl)-sulfinatoamino]-2-oxopiperidine (CID 57003092) is 1-[2-(4-carbamimidoylphenyl)-1-carboxyethyl]-3-[(6,7-dimethoxynaphthalen-2-yl)-sulfinatoamino]-2-oxopiperidine.
What is the SMILES notation for 1-[2-(4-carbamimidoylphenyl)-1-carboxyethyl]-3-[(6,7-dimethoxynaphthalen-2-yl)-sulfinatoamino]-2-oxopiperidine?
The canonical SMILES for 1-[2-(4-carbamimidoylphenyl)-1-carboxyethyl]-3-[(6,7-dimethoxynaphthalen-2-yl)-sulfinatoamino]-2-oxopiperidine is [H]/N=C(\N)c1ccc(CC(C(=O)O)N2CCCC(N(c3ccc4cc(OC)c(OC)cc4c3)S(=O)[O-])C2=O)cc1.
What is the InChIKey of 1-[2-(4-carbamimidoylphenyl)-1-carboxyethyl]-3-[(6,7-dimethoxynaphthalen-2-yl)-sulfinatoamino]-2-oxopiperidine?
The InChIKey is CNLBOKJGZROXTG-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H30N4O7S/c1-37-23-14-18-9-10-20(13-19(18)15-24(23)38-2)31(39(35)36)21-4-3-11-30(26(21)32)22(27(33)34)12-16-5-7-17(8-6-16)25(28)29/h5-10,13-15,21-22H,3-4,11-12H2,1-2H3,(H3,28,29)(H,33,34)(H,35,36)/p-1.
What are the key properties of 1-[2-(4-carbamimidoylphenyl)-1-carboxyethyl]-3-[(6,7-dimethoxynaphthalen-2-yl)-sulfinatoamino]-2-oxopiperidine?
1-[2-(4-carbamimidoylphenyl)-1-carboxyethyl]-3-[(6,7-dimethoxynaphthalen-2-yl)-sulfinatoamino]-2-oxopiperidine has a molecular weight of 553.62 g/mol, XLogP of 2.43, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-carbamimidoylphenyl)-1-carboxyethyl]-3-[(6,7-dimethoxynaphthalen-2-yl)-sulfinatoamino]-2-oxopiperidine is sourced from PubChem (CID 57003092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).