2-[(3R)-3-acetyl-3-(3-aminopropyl)-4-[(4-carbamimidoylbenzoyl)amino]-2-oxopiperazin-1-yl]acetic acid

C19H26N6O5 — CID 54052570

IUPAC2-[(3R)-3-acetyl-3-(3-aminopropyl)-4-[(4-carbamimidoylbenzoyl)amino]-2-oxopiperazin-1-yl]acetic acid
SMILES[H]/N=C(\N)c1ccc(C(=O)NN2CCN(CC(=O)O)C(=O)[C@@]2(CCCN)C(C)=O)cc1
InChIInChI=1S/C19H26N6O5/c1-12(26)19(7-2-8-20)18(30)24(11-15(27)28)9-10-25(19)23-17(29)14-5-3-13(4-6-14)16(21)22/h3-6H,2,7-11,20H2,1H3,(H3,21,22)(H,23,29)(H,27,28)/t19-/m1/s1
InChIKeyLTYDYYKPTRADRD-LJQANCHMSA-N
MW418.45 g/mol
LogP-1.09
Rot. Bonds9

About 2-[(3R)-3-acetyl-3-(3-aminopropyl)-4-[(4-carbamimidoylbenzoyl)amino]-2-oxopiperazin-1-yl]acetic acid

2-[(3R)-3-acetyl-3-(3-aminopropyl)-4-[(4-carbamimidoylbenzoyl)amino]-2-oxopiperazin-1-yl]acetic acid (PubChem CID 54052570) has the molecular formula C19H26N6O5 and a molecular weight of 418.45 g/mol. Its IUPAC name is 2-[(3R)-3-acetyl-3-(3-aminopropyl)-4-[(4-carbamimidoylbenzoyl)amino]-2-oxopiperazin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[(3R)-3-acetyl-3-(3-aminopropyl)-4-[(4-carbamimidoylbenzoyl)amino]-2-oxopiperazin-1-yl]acetic acid
PubChem CID54052570
Molecular FormulaC19H26N6O5
Molecular Weight418.45 g/mol
Exact Mass418.20
IUPAC Name2-[(3R)-3-acetyl-3-(3-aminopropyl)-4-[(4-carbamimidoylbenzoyl)amino]-2-oxopiperazin-1-yl]acetic acid
SMILES[H]/N=C(\N)c1ccc(C(=O)NN2CCN(CC(=O)O)C(=O)[C@@]2(CCCN)C(C)=O)cc1
InChIInChI=1S/C19H26N6O5/c1-12(26)19(7-2-8-20)18(30)24(11-15(27)28)9-10-25(19)23-17(29)14-5-3-13(4-6-14)16(21)22/h3-6H,2,7-11,20H2,1H3,(H3,21,22)(H,23,29)(H,27,28)/t19-/m1/s1
InChIKeyLTYDYYKPTRADRD-LJQANCHMSA-N
XLogP-1.09
TPSA182.91 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.45
LogP ≤ 5-1.09
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-[(3R)-3-acetyl-4-[(4-carbamimidoylbenzoyl)amino]-3-[3-[(4-carbamimidoylbenzoyl)amino]propyl]-2-oxopiperazin-1-yl]acetic acid
CID 70048387
2-[(3S)-3-acetyl-3-(aminomethyl)-4-[(4-carbamimidoylbenzoyl)amino]-2-oxopiperazin-1-yl]acetic acid
CID 70047799
2-[(3S)-3-acetyl-4-[[4-(2-aminoethyl)benzoyl]amino]-3-[3-[(4-carbamimidoylbenzoyl)amino]propyl]-2-oxopiperazin-1-yl]acetic acid
CID 54479948
2-[(3S)-3-acetyl-4-[(4-carbamimidoylbenzoyl)amino]-3-[[(4-carbamimidoylbenzoyl)amino]methyl]-2-oxopiperazin-1-yl]acetic acid
CID 54372854
2-[3-acetyl-4-[(4-carbamimidoylbenzoyl)amino]-3-[3-[[4-(diaminomethylideneamino)benzoyl]amino]propyl]-2-oxopiperazin-1-yl]acetic acid
CID 67561530
2-[3-(2-aminoacetyl)-3-[3-(4-carbamimidoylanilino)-3-oxopropyl]-4-(4-carbamimidoylbenzoyl)-2-oxopiperazin-1-yl]acetic acid
CID 154292497
2-[(3S)-3-(aminomethyl)-4-[2-[(4-carbamimidoylbenzoyl)amino]acetyl]-2-oxopiperazin-1-yl]acetic acid;dihydrochloride
CID 70047796
2-[4-[4-(4-carbamimidoylanilino)-4-oxobutyl]-2,3-dioxopiperazin-1-yl]acetic acid
CID 22122237
4-[9-[(4-carbamimidoylbenzoyl)amino]nonylcarbamoyl]benzoic acid
CID 11465154
acetic acid;4-(1,3-dioxolan-2-yl)benzenecarboximidamide
CID 53487554
2-[(3S)-3-[3-[(4-carbamimidoylbenzoyl)amino]propyl]-4-[2-[[4-(N'-methoxycarbonylcarbamimidoyl)benzoyl]amino]acetyl]-2-oxopiperazin-1-yl]acetic acid
CID 70048096
2-[(3S)-3-[3-[(4-carbamimidoylbenzoyl)amino]propyl]-4-[2-[(4-carbamoylbenzoyl)amino]acetyl]-2-oxopiperazin-1-yl]acetic acid
CID 10962793

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-3-acetyl-3-(3-aminopropyl)-4-[(4-carbamimidoylbenzoyl)amino]-2-oxopiperazin-1-yl]acetic acid?
The IUPAC name of 2-[(3R)-3-acetyl-3-(3-aminopropyl)-4-[(4-carbamimidoylbenzoyl)amino]-2-oxopiperazin-1-yl]acetic acid (CID 54052570) is 2-[(3R)-3-acetyl-3-(3-aminopropyl)-4-[(4-carbamimidoylbenzoyl)amino]-2-oxopiperazin-1-yl]acetic acid.
What is the SMILES notation for 2-[(3R)-3-acetyl-3-(3-aminopropyl)-4-[(4-carbamimidoylbenzoyl)amino]-2-oxopiperazin-1-yl]acetic acid?
The canonical SMILES for 2-[(3R)-3-acetyl-3-(3-aminopropyl)-4-[(4-carbamimidoylbenzoyl)amino]-2-oxopiperazin-1-yl]acetic acid is [H]/N=C(\N)c1ccc(C(=O)NN2CCN(CC(=O)O)C(=O)[C@@]2(CCCN)C(C)=O)cc1.
What is the InChIKey of 2-[(3R)-3-acetyl-3-(3-aminopropyl)-4-[(4-carbamimidoylbenzoyl)amino]-2-oxopiperazin-1-yl]acetic acid?
The InChIKey is LTYDYYKPTRADRD-LJQANCHMSA-N. The full InChI is InChI=1S/C19H26N6O5/c1-12(26)19(7-2-8-20)18(30)24(11-15(27)28)9-10-25(19)23-17(29)14-5-3-13(4-6-14)16(21)22/h3-6H,2,7-11,20H2,1H3,(H3,21,22)(H,23,29)(H,27,28)/t19-/m1/s1.
What are the key properties of 2-[(3R)-3-acetyl-3-(3-aminopropyl)-4-[(4-carbamimidoylbenzoyl)amino]-2-oxopiperazin-1-yl]acetic acid?
2-[(3R)-3-acetyl-3-(3-aminopropyl)-4-[(4-carbamimidoylbenzoyl)amino]-2-oxopiperazin-1-yl]acetic acid has a molecular weight of 418.45 g/mol, XLogP of -1.09, 9 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-3-acetyl-3-(3-aminopropyl)-4-[(4-carbamimidoylbenzoyl)amino]-2-oxopiperazin-1-yl]acetic acid is sourced from PubChem (CID 54052570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).