2-[4-[(3S)-1-(benzenecarboximidoyl)pyrrolidin-3-yl]oxyphenyl]-3-(7-carbamimidoylnaphthalen-2-yl)propanoic acid

C31H30N4O3 — CID 139614510

IUPAC2-[4-[(3S)-1-(benzenecarboximidoyl)pyrrolidin-3-yl]oxyphenyl]-3-(7-carbamimidoylnaphthalen-2-yl)propanoic acid
SMILES[H]/N=C(\N)c1ccc2ccc(CC(C(=O)O)c3ccc(O[C@H]4CCN(/C(=N/[H])c5ccccc5)C4)cc3)cc2c1
InChIInChI=1S/C31H30N4O3/c32-29(33)24-9-8-21-7-6-20(16-25(21)18-24)17-28(31(36)37)22-10-12-26(13-11-22)38-27-14-15-35(19-27)30(34)23-4-2-1-3-5-23/h1-13,16,18,27-28,34H,14-15,17,19H2,(H3,32,33)(H,36,37)/b34-30+/t27-,28?/m0/s1
InChIKeyGPJXIRCVAFOGNR-FBANEDOOSA-N
MW506.61 g/mol
LogP5.01
Rot. Bonds8

About 2-[4-[(3S)-1-(benzenecarboximidoyl)pyrrolidin-3-yl]oxyphenyl]-3-(7-carbamimidoylnaphthalen-2-yl)propanoic acid

2-[4-[(3S)-1-(benzenecarboximidoyl)pyrrolidin-3-yl]oxyphenyl]-3-(7-carbamimidoylnaphthalen-2-yl)propanoic acid (PubChem CID 139614510) has the molecular formula C31H30N4O3 and a molecular weight of 506.61 g/mol. Its IUPAC name is 2-[4-[(3S)-1-(benzenecarboximidoyl)pyrrolidin-3-yl]oxyphenyl]-3-(7-carbamimidoylnaphthalen-2-yl)propanoic acid.

Molecular Properties

Compound Name2-[4-[(3S)-1-(benzenecarboximidoyl)pyrrolidin-3-yl]oxyphenyl]-3-(7-carbamimidoylnaphthalen-2-yl)propanoic acid
PubChem CID139614510
Molecular FormulaC31H30N4O3
Molecular Weight506.61 g/mol
Exact Mass506.23
IUPAC Name2-[4-[(3S)-1-(benzenecarboximidoyl)pyrrolidin-3-yl]oxyphenyl]-3-(7-carbamimidoylnaphthalen-2-yl)propanoic acid
SMILES[H]/N=C(\N)c1ccc2ccc(CC(C(=O)O)c3ccc(O[C@H]4CCN(/C(=N/[H])c5ccccc5)C4)cc3)cc2c1
InChIInChI=1S/C31H30N4O3/c32-29(33)24-9-8-21-7-6-20(16-25(21)18-24)17-28(31(36)37)22-10-12-26(13-11-22)38-27-14-15-35(19-27)30(34)23-4-2-1-3-5-23/h1-13,16,18,27-28,34H,14-15,17,19H2,(H3,32,33)(H,36,37)/b34-30+/t27-,28?/m0/s1
InChIKeyGPJXIRCVAFOGNR-FBANEDOOSA-N
XLogP5.01
TPSA123.49 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.61
LogP ≤ 55.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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

(2S)-2-[4-[(3S)-1-benzoylpyrrolidin-3-yl]oxyphenyl]-3-(7-carbamimidoylnaphthalen-2-yl)propanoic acid
CID 139911439
(2S)-3-(7-carbamimidoylnaphthalen-2-yl)-2-[4-(1-ethanimidoylpyrrolidin-3-yl)oxyphenyl]propanoic acid;pentahydrate;hydrochloride
CID 162304582
3-(7-carbamimidoylnaphthalen-2-yl)-2-[4-[(3R)-1-ethanimidoylpiperidin-3-yl]oxyphenyl]propanoic acid
CID 139614556
2-[4-[(3S)-1-(benzenecarboximidoyl)pyrrolidin-3-yl]oxyphenyl]-3-(5-carbamimidoyl-1-benzothiophen-2-yl)propanoic acid;dihydrochloride
CID 70073827
3-(7-carbamimidoylnaphthalen-2-yl)-2-[4-(1-propanimidoylpiperidin-4-yl)oxyphenyl]propanoic acid
CID 139614547
ethyl 3-(7-carbamimidoylnaphthalen-2-yl)-2-[4-(1-ethanimidoylpyrrolidin-3-yl)oxyphenyl]propanoate
CID 85082286
7-[2-[4-(1-ethanimidoylpyrrolidin-3-yl)oxyphenyl]propyl]naphthalene-2-carboximidamide
CID 22944153
3-(5-carbamimidoyl-1-methylindol-2-yl)-2-[4-[(3S)-1-ethanimidoylpyrrolidin-3-yl]oxyphenyl]propanoic acid;dihydrochloride
CID 139614548
3-(6-carbamimidoyl-1-ethylindol-2-yl)-2-[4-[(3R)-1-ethanimidoylpyrrolidin-3-yl]oxyphenyl]propanoic acid;dihydrochloride
CID 70074244
[4-[(3S)-1-ethanimidoylpyrrolidin-3-yl]oxyphenyl] 3-(7-carbamimidoylnaphthalen-2-yl)propanoate
CID 67593451
3-(5-carbamimidoyl-1-benzothiophen-2-yl)-2-[4-[(3S)-1-propanimidoylpyrrolidin-3-yl]oxyphenyl]propanoic acid;dihydrochloride
CID 139614565
3-[4-[(7-carbamimidoylnaphthalen-2-yl)oxy-dimethoxyphosphorylmethyl]phenoxy]pyrrolidine-1-carboximidamide
CID 54061900

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3S)-1-(benzenecarboximidoyl)pyrrolidin-3-yl]oxyphenyl]-3-(7-carbamimidoylnaphthalen-2-yl)propanoic acid?
The IUPAC name of 2-[4-[(3S)-1-(benzenecarboximidoyl)pyrrolidin-3-yl]oxyphenyl]-3-(7-carbamimidoylnaphthalen-2-yl)propanoic acid (CID 139614510) is 2-[4-[(3S)-1-(benzenecarboximidoyl)pyrrolidin-3-yl]oxyphenyl]-3-(7-carbamimidoylnaphthalen-2-yl)propanoic acid.
What is the SMILES notation for 2-[4-[(3S)-1-(benzenecarboximidoyl)pyrrolidin-3-yl]oxyphenyl]-3-(7-carbamimidoylnaphthalen-2-yl)propanoic acid?
The canonical SMILES for 2-[4-[(3S)-1-(benzenecarboximidoyl)pyrrolidin-3-yl]oxyphenyl]-3-(7-carbamimidoylnaphthalen-2-yl)propanoic acid is [H]/N=C(\N)c1ccc2ccc(CC(C(=O)O)c3ccc(O[C@H]4CCN(/C(=N/[H])c5ccccc5)C4)cc3)cc2c1.
What is the InChIKey of 2-[4-[(3S)-1-(benzenecarboximidoyl)pyrrolidin-3-yl]oxyphenyl]-3-(7-carbamimidoylnaphthalen-2-yl)propanoic acid?
The InChIKey is GPJXIRCVAFOGNR-FBANEDOOSA-N. The full InChI is InChI=1S/C31H30N4O3/c32-29(33)24-9-8-21-7-6-20(16-25(21)18-24)17-28(31(36)37)22-10-12-26(13-11-22)38-27-14-15-35(19-27)30(34)23-4-2-1-3-5-23/h1-13,16,18,27-28,34H,14-15,17,19H2,(H3,32,33)(H,36,37)/b34-30+/t27-,28?/m0/s1.
What are the key properties of 2-[4-[(3S)-1-(benzenecarboximidoyl)pyrrolidin-3-yl]oxyphenyl]-3-(7-carbamimidoylnaphthalen-2-yl)propanoic acid?
2-[4-[(3S)-1-(benzenecarboximidoyl)pyrrolidin-3-yl]oxyphenyl]-3-(7-carbamimidoylnaphthalen-2-yl)propanoic acid has a molecular weight of 506.61 g/mol, XLogP of 5.01, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3S)-1-(benzenecarboximidoyl)pyrrolidin-3-yl]oxyphenyl]-3-(7-carbamimidoylnaphthalen-2-yl)propanoic acid is sourced from PubChem (CID 139614510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).