(3S)-3-[3-[(4-carbamimidoylbenzoyl)amino]butanoylamino]-4-oxo-4-pyrrolidin-1-ylbutanoic acid

C20H27N5O5 — CID 70058727

IUPAC(3S)-3-[3-[(4-carbamimidoylbenzoyl)amino]butanoylamino]-4-oxo-4-pyrrolidin-1-ylbutanoic acid
SMILES[H]/N=C(\N)c1ccc(C(=O)NC(C)CC(=O)N[C@@H](CC(=O)O)C(=O)N2CCCC2)cc1
InChIInChI=1S/C20H27N5O5/c1-12(23-19(29)14-6-4-13(5-7-14)18(21)22)10-16(26)24-15(11-17(27)28)20(30)25-8-2-3-9-25/h4-7,12,15H,2-3,8-11H2,1H3,(H3,21,22)(H,23,29)(H,24,26)(H,27,28)/t12?,15-/m0/s1
InChIKeyFDSBLAAFJCBMCG-CVRLYYSRSA-N
MW417.47 g/mol
LogP0.06
Rot. Bonds9

About (3S)-3-[3-[(4-carbamimidoylbenzoyl)amino]butanoylamino]-4-oxo-4-pyrrolidin-1-ylbutanoic acid

(3S)-3-[3-[(4-carbamimidoylbenzoyl)amino]butanoylamino]-4-oxo-4-pyrrolidin-1-ylbutanoic acid (PubChem CID 70058727) has the molecular formula C20H27N5O5 and a molecular weight of 417.47 g/mol. Its IUPAC name is (3S)-3-[3-[(4-carbamimidoylbenzoyl)amino]butanoylamino]-4-oxo-4-pyrrolidin-1-ylbutanoic acid.

Molecular Properties

Compound Name(3S)-3-[3-[(4-carbamimidoylbenzoyl)amino]butanoylamino]-4-oxo-4-pyrrolidin-1-ylbutanoic acid
PubChem CID70058727
Molecular FormulaC20H27N5O5
Molecular Weight417.47 g/mol
Exact Mass417.20
IUPAC Name(3S)-3-[3-[(4-carbamimidoylbenzoyl)amino]butanoylamino]-4-oxo-4-pyrrolidin-1-ylbutanoic acid
SMILES[H]/N=C(\N)c1ccc(C(=O)NC(C)CC(=O)N[C@@H](CC(=O)O)C(=O)N2CCCC2)cc1
InChIInChI=1S/C20H27N5O5/c1-12(23-19(29)14-6-4-13(5-7-14)18(21)22)10-16(26)24-15(11-17(27)28)20(30)25-8-2-3-9-25/h4-7,12,15H,2-3,8-11H2,1H3,(H3,21,22)(H,23,29)(H,24,26)(H,27,28)/t12?,15-/m0/s1
InChIKeyFDSBLAAFJCBMCG-CVRLYYSRSA-N
XLogP0.06
TPSA165.68 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.47
LogP ≤ 50.06
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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

N-[(2S)-4-amino-1-(4-hydroxypiperidin-1-yl)-1-oxobutan-2-yl]-4-carbamimidoylbenzamide
CID 67663041
2-[1-[(3R)-3-[(4-carbamimidoylbenzoyl)amino]-4-methyl-2-phenylpentanoyl]piperidin-4-yl]acetic acid
CID 22941985
3-[[2-[3-(4-carbamimidoylphenyl)-2-oxoimidazolidin-1-yl]acetyl]amino]pentanedioic acid
CID 18989483
4-methyl-N-[(2S)-4-methyl-1-oxo-1-pyrrolidin-1-ylpentan-2-yl]benzamide
CID 110351340
2-[4-[(2S)-2-[(4-carbamimidoylbenzoyl)amino]propyl]phenoxy]acetic acid
CID 54024250
(2S)-2-[[(2S)-2-[4-[(4-carbamimidoylbenzoyl)amino]butanoylamino]-3-carboxypropanoyl]amino]-3-methylbutanoic acid
CID 11754137
(3R)-4-[2-[(E)-2-acetamido-2-carboxyethenyl]-5-carbamimidoylphenoxy]-3-[[4-(pyrrolidine-1-carbonyl)benzoyl]amino]butanoic acid
CID 59749371
4-ethyl-N-[(2S)-4-methyl-1-oxo-1-pyrrolidin-1-ylpentan-2-yl]benzamide
CID 146680933
N-[3-(4-carbamimidoylphenyl)-1-oxo-1-piperidin-1-ylpropan-2-yl]-2-(naphthalen-2-ylsulfonylamino)acetamide
CID 4406
2-[1-[(2S)-2-[(4-carbamimidoylbenzoyl)amino]-3-(4-hydroxy-3-iodophenyl)propanoyl]piperidin-4-yl]oxyacetic acid
CID 54514543
3-[[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]carbamoylamino]butanoic acid
CID 67752703
(3S)-3-[3-[(4-carbamimidoylbenzoyl)amino]propanoylamino]-4-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-4-oxobutanoic acid
CID 70057701

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[3-[(4-carbamimidoylbenzoyl)amino]butanoylamino]-4-oxo-4-pyrrolidin-1-ylbutanoic acid?
The IUPAC name of (3S)-3-[3-[(4-carbamimidoylbenzoyl)amino]butanoylamino]-4-oxo-4-pyrrolidin-1-ylbutanoic acid (CID 70058727) is (3S)-3-[3-[(4-carbamimidoylbenzoyl)amino]butanoylamino]-4-oxo-4-pyrrolidin-1-ylbutanoic acid.
What is the SMILES notation for (3S)-3-[3-[(4-carbamimidoylbenzoyl)amino]butanoylamino]-4-oxo-4-pyrrolidin-1-ylbutanoic acid?
The canonical SMILES for (3S)-3-[3-[(4-carbamimidoylbenzoyl)amino]butanoylamino]-4-oxo-4-pyrrolidin-1-ylbutanoic acid is [H]/N=C(\N)c1ccc(C(=O)NC(C)CC(=O)N[C@@H](CC(=O)O)C(=O)N2CCCC2)cc1.
What is the InChIKey of (3S)-3-[3-[(4-carbamimidoylbenzoyl)amino]butanoylamino]-4-oxo-4-pyrrolidin-1-ylbutanoic acid?
The InChIKey is FDSBLAAFJCBMCG-CVRLYYSRSA-N. The full InChI is InChI=1S/C20H27N5O5/c1-12(23-19(29)14-6-4-13(5-7-14)18(21)22)10-16(26)24-15(11-17(27)28)20(30)25-8-2-3-9-25/h4-7,12,15H,2-3,8-11H2,1H3,(H3,21,22)(H,23,29)(H,24,26)(H,27,28)/t12?,15-/m0/s1.
What are the key properties of (3S)-3-[3-[(4-carbamimidoylbenzoyl)amino]butanoylamino]-4-oxo-4-pyrrolidin-1-ylbutanoic acid?
(3S)-3-[3-[(4-carbamimidoylbenzoyl)amino]butanoylamino]-4-oxo-4-pyrrolidin-1-ylbutanoic acid has a molecular weight of 417.47 g/mol, XLogP of 0.06, 9 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[3-[(4-carbamimidoylbenzoyl)amino]butanoylamino]-4-oxo-4-pyrrolidin-1-ylbutanoic acid is sourced from PubChem (CID 70058727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).