2-[(3S,5S)-5-[[4-(1-carbamimidoylpiperidin-4-yl)phenoxy]methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetic acid

C28H36N4O4 — CID 70046077

IUPAC2-[(3S,5S)-5-[[4-(1-carbamimidoylpiperidin-4-yl)phenoxy]methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetic acid
SMILES[H]/N=C(\N)N1CCC(c2ccc(OC[C@@H]3C[C@@H](CC(=O)O)C(=O)N3CCCc3ccccc3)cc2)CC1
InChIInChI=1S/C28H36N4O4/c29-28(30)31-15-12-22(13-16-31)21-8-10-25(11-9-21)36-19-24-17-23(18-26(33)34)27(35)32(24)14-4-7-20-5-2-1-3-6-20/h1-3,5-6,8-11,22-24H,4,7,12-19H2,(H3,29,30)(H,33,34)/t23-,24-/m0/s1
InChIKeyMVNMZBDORWUFOU-ZEQRLZLVSA-N
MW492.62 g/mol
LogP3.46
Rot. Bonds10

About 2-[(3S,5S)-5-[[4-(1-carbamimidoylpiperidin-4-yl)phenoxy]methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetic acid

2-[(3S,5S)-5-[[4-(1-carbamimidoylpiperidin-4-yl)phenoxy]methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetic acid (PubChem CID 70046077) has the molecular formula C28H36N4O4 and a molecular weight of 492.62 g/mol. Its IUPAC name is 2-[(3S,5S)-5-[[4-(1-carbamimidoylpiperidin-4-yl)phenoxy]methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(3S,5S)-5-[[4-(1-carbamimidoylpiperidin-4-yl)phenoxy]methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetic acid
PubChem CID70046077
Molecular FormulaC28H36N4O4
Molecular Weight492.62 g/mol
Exact Mass492.27
IUPAC Name2-[(3S,5S)-5-[[4-(1-carbamimidoylpiperidin-4-yl)phenoxy]methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetic acid
SMILES[H]/N=C(\N)N1CCC(c2ccc(OC[C@@H]3C[C@@H](CC(=O)O)C(=O)N3CCCc3ccccc3)cc2)CC1
InChIInChI=1S/C28H36N4O4/c29-28(30)31-15-12-22(13-16-31)21-8-10-25(11-9-21)36-19-24-17-23(18-26(33)34)27(35)32(24)14-4-7-20-5-2-1-3-6-20/h1-3,5-6,8-11,22-24H,4,7,12-19H2,(H3,29,30)(H,33,34)/t23-,24-/m0/s1
InChIKeyMVNMZBDORWUFOU-ZEQRLZLVSA-N
XLogP3.46
TPSA119.95 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.62
LogP ≤ 53.46
H-Bond Donors ≤ 53
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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Frequently Asked Questions

What is the IUPAC name of 2-[(3S,5S)-5-[[4-(1-carbamimidoylpiperidin-4-yl)phenoxy]methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetic acid?
The IUPAC name of 2-[(3S,5S)-5-[[4-(1-carbamimidoylpiperidin-4-yl)phenoxy]methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetic acid (CID 70046077) is 2-[(3S,5S)-5-[[4-(1-carbamimidoylpiperidin-4-yl)phenoxy]methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetic acid.
What is the SMILES notation for 2-[(3S,5S)-5-[[4-(1-carbamimidoylpiperidin-4-yl)phenoxy]methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetic acid?
The canonical SMILES for 2-[(3S,5S)-5-[[4-(1-carbamimidoylpiperidin-4-yl)phenoxy]methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetic acid is [H]/N=C(\N)N1CCC(c2ccc(OC[C@@H]3C[C@@H](CC(=O)O)C(=O)N3CCCc3ccccc3)cc2)CC1.
What is the InChIKey of 2-[(3S,5S)-5-[[4-(1-carbamimidoylpiperidin-4-yl)phenoxy]methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetic acid?
The InChIKey is MVNMZBDORWUFOU-ZEQRLZLVSA-N. The full InChI is InChI=1S/C28H36N4O4/c29-28(30)31-15-12-22(13-16-31)21-8-10-25(11-9-21)36-19-24-17-23(18-26(33)34)27(35)32(24)14-4-7-20-5-2-1-3-6-20/h1-3,5-6,8-11,22-24H,4,7,12-19H2,(H3,29,30)(H,33,34)/t23-,24-/m0/s1.
What are the key properties of 2-[(3S,5S)-5-[[4-(1-carbamimidoylpiperidin-4-yl)phenoxy]methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetic acid?
2-[(3S,5S)-5-[[4-(1-carbamimidoylpiperidin-4-yl)phenoxy]methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetic acid has a molecular weight of 492.62 g/mol, XLogP of 3.46, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,5S)-5-[[4-(1-carbamimidoylpiperidin-4-yl)phenoxy]methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetic acid is sourced from PubChem (CID 70046077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).