2-[1-[2-[(4-carbamimidoylbenzoyl)amino]propanoyl]-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]pyrrolidin-3-yl]oxyacetic acid

C23H32N4O8 — CID 22923724

IUPAC2-[1-[2-[(4-carbamimidoylbenzoyl)amino]propanoyl]-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]pyrrolidin-3-yl]oxyacetic acid
SMILES[H]/N=C(\N)c1ccc(C(=O)NC(C)C(=O)N2CC(OCC(=O)O)C(OCC(=O)OC(C)(C)C)C2)cc1
InChIInChI=1S/C23H32N4O8/c1-13(26-21(31)15-7-5-14(6-8-15)20(24)25)22(32)27-9-16(33-11-18(28)29)17(10-27)34-12-19(30)35-23(2,3)4/h5-8,13,16-17H,9-12H2,1-4H3,(H3,24,25)(H,26,31)(H,28,29)
InChIKeyHVFLHGZGOOQEGH-UHFFFAOYSA-N
MW492.53 g/mol
LogP0.13
Rot. Bonds10

About 2-[1-[2-[(4-carbamimidoylbenzoyl)amino]propanoyl]-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]pyrrolidin-3-yl]oxyacetic acid

2-[1-[2-[(4-carbamimidoylbenzoyl)amino]propanoyl]-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]pyrrolidin-3-yl]oxyacetic acid (PubChem CID 22923724) has the molecular formula C23H32N4O8 and a molecular weight of 492.53 g/mol. Its IUPAC name is 2-[1-[2-[(4-carbamimidoylbenzoyl)amino]propanoyl]-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]pyrrolidin-3-yl]oxyacetic acid.

Molecular Properties

Compound Name2-[1-[2-[(4-carbamimidoylbenzoyl)amino]propanoyl]-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]pyrrolidin-3-yl]oxyacetic acid
PubChem CID22923724
Molecular FormulaC23H32N4O8
Molecular Weight492.53 g/mol
Exact Mass492.22
IUPAC Name2-[1-[2-[(4-carbamimidoylbenzoyl)amino]propanoyl]-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]pyrrolidin-3-yl]oxyacetic acid
SMILES[H]/N=C(\N)c1ccc(C(=O)NC(C)C(=O)N2CC(OCC(=O)O)C(OCC(=O)OC(C)(C)C)C2)cc1
InChIInChI=1S/C23H32N4O8/c1-13(26-21(31)15-7-5-14(6-8-15)20(24)25)22(32)27-9-16(33-11-18(28)29)17(10-27)34-12-19(30)35-23(2,3)4/h5-8,13,16-17H,9-12H2,1-4H3,(H3,24,25)(H,26,31)(H,28,29)
InChIKeyHVFLHGZGOOQEGH-UHFFFAOYSA-N
XLogP0.13
TPSA181.34 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.53
LogP ≤ 50.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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

tert-butyl 2-[[1-[(2S)-2-[(4-carbamimidoylbenzoyl)amino]propanoyl]piperidin-3-yl]methoxy]acetate
CID 142640250
ethyl 2-[1-[(2S)-2-[(4-carbamimidoylbenzoyl)amino]propanoyl]piperidin-4-yl]oxyacetate
CID 10811208
tert-butyl 2-[1-[(2S)-2-[(4-carbamimidoylbenzoyl)amino]-3-(4-hydroxyphenyl)propanoyl]piperidin-4-yl]oxyacetate
CID 10530090
2-[1-[2-[[4-[(Z)-N'-hydroxycarbamimidoyl]benzoyl]amino]propanoyl]piperidin-4-yl]oxyacetic acid
CID 18538416
2-[1-[2-[[4-(N'-hydroxycarbamimidoyl)benzoyl]amino]propanoyl]piperidin-4-yl]oxyacetic acid
CID 85088263
2-[1-[(4-carbamimidoylbenzoyl)carbamoyl]piperidin-4-yl]oxyacetic acid
CID 23370026
(2S)-3-(4-carbamimidoylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 23569520
2-[4-[(2S)-2-[(4-carbamimidoylbenzoyl)amino]propyl]phenoxy]acetic acid
CID 54024250
(3S)-3-[3-[(4-carbamimidoylbenzoyl)amino]butanoylamino]-4-oxo-4-pyrrolidin-1-ylbutanoic acid
CID 70058727
2-[1-[(2S)-2-[(4-carbamimidoylbenzoyl)amino]-3-(4-hydroxy-3-iodophenyl)propanoyl]piperidin-4-yl]oxyacetic acid
CID 54514543
2-[1-[3-[(4-carbamimidoylbenzoyl)amino]-2,2-dimethyl-3-(4-phenylmethoxyphenyl)propanoyl]piperidin-4-yl]acetic acid
CID 10580443
2-[1-[(E)-3-[(4-carbamimidoylbenzoyl)amino]-2,2-dimethylhex-4-enoyl]piperidin-4-yl]acetic acid
CID 10745059

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-[(4-carbamimidoylbenzoyl)amino]propanoyl]-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]pyrrolidin-3-yl]oxyacetic acid?
The IUPAC name of 2-[1-[2-[(4-carbamimidoylbenzoyl)amino]propanoyl]-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]pyrrolidin-3-yl]oxyacetic acid (CID 22923724) is 2-[1-[2-[(4-carbamimidoylbenzoyl)amino]propanoyl]-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]pyrrolidin-3-yl]oxyacetic acid.
What is the SMILES notation for 2-[1-[2-[(4-carbamimidoylbenzoyl)amino]propanoyl]-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]pyrrolidin-3-yl]oxyacetic acid?
The canonical SMILES for 2-[1-[2-[(4-carbamimidoylbenzoyl)amino]propanoyl]-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]pyrrolidin-3-yl]oxyacetic acid is [H]/N=C(\N)c1ccc(C(=O)NC(C)C(=O)N2CC(OCC(=O)O)C(OCC(=O)OC(C)(C)C)C2)cc1.
What is the InChIKey of 2-[1-[2-[(4-carbamimidoylbenzoyl)amino]propanoyl]-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]pyrrolidin-3-yl]oxyacetic acid?
The InChIKey is HVFLHGZGOOQEGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4O8/c1-13(26-21(31)15-7-5-14(6-8-15)20(24)25)22(32)27-9-16(33-11-18(28)29)17(10-27)34-12-19(30)35-23(2,3)4/h5-8,13,16-17H,9-12H2,1-4H3,(H3,24,25)(H,26,31)(H,28,29).
What are the key properties of 2-[1-[2-[(4-carbamimidoylbenzoyl)amino]propanoyl]-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]pyrrolidin-3-yl]oxyacetic acid?
2-[1-[2-[(4-carbamimidoylbenzoyl)amino]propanoyl]-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]pyrrolidin-3-yl]oxyacetic acid has a molecular weight of 492.53 g/mol, XLogP of 0.13, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-[(4-carbamimidoylbenzoyl)amino]propanoyl]-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]pyrrolidin-3-yl]oxyacetic acid is sourced from PubChem (CID 22923724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).