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

C17H22N6O5 — CID 70047799

IUPAC2-[(3S)-3-acetyl-3-(aminomethyl)-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(CN)C(C)=O)cc1
InChIInChI=1S/C17H22N6O5/c1-10(24)17(9-18)16(28)22(8-13(25)26)6-7-23(17)21-15(27)12-4-2-11(3-5-12)14(19)20/h2-5H,6-9,18H2,1H3,(H3,19,20)(H,21,27)(H,25,26)/t17-/m0/s1
InChIKeyLLEUDCVSHLMEBM-KRWDZBQOSA-N
MW390.40 g/mol
LogP-1.87
Rot. Bonds7

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

2-[(3S)-3-acetyl-3-(aminomethyl)-4-[(4-carbamimidoylbenzoyl)amino]-2-oxopiperazin-1-yl]acetic acid (PubChem CID 70047799) has the molecular formula C17H22N6O5 and a molecular weight of 390.40 g/mol. Its IUPAC name is 2-[(3S)-3-acetyl-3-(aminomethyl)-4-[(4-carbamimidoylbenzoyl)amino]-2-oxopiperazin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[(3S)-3-acetyl-3-(aminomethyl)-4-[(4-carbamimidoylbenzoyl)amino]-2-oxopiperazin-1-yl]acetic acid
PubChem CID70047799
Molecular FormulaC17H22N6O5
Molecular Weight390.40 g/mol
Exact Mass390.17
IUPAC Name2-[(3S)-3-acetyl-3-(aminomethyl)-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(CN)C(C)=O)cc1
InChIInChI=1S/C17H22N6O5/c1-10(24)17(9-18)16(28)22(8-13(25)26)6-7-23(17)21-15(27)12-4-2-11(3-5-12)14(19)20/h2-5H,6-9,18H2,1H3,(H3,19,20)(H,21,27)(H,25,26)/t17-/m0/s1
InChIKeyLLEUDCVSHLMEBM-KRWDZBQOSA-N
XLogP-1.87
TPSA182.91 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.40
LogP ≤ 5-1.87
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-3-(3-aminopropyl)-4-[(4-carbamimidoylbenzoyl)amino]-2-oxopiperazin-1-yl]acetic acid
CID 54052570
2-[(3S)-3-acetyl-4-[(4-carbamimidoylbenzoyl)amino]-3-[[(4-carbamimidoylbenzoyl)amino]methyl]-2-oxopiperazin-1-yl]acetic acid
CID 54372854
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-4-[[4-(2-aminoethyl)benzoyl]amino]-3-[3-[(4-carbamimidoylbenzoyl)amino]propyl]-2-oxopiperazin-1-yl]acetic acid
CID 54479948
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
acetic acid;4-(1,3-dioxolan-2-yl)benzenecarboximidamide
CID 53487554
acetic acid;4-(trifluoromethyl)benzenecarboximidamide
CID 67344222
2-[3-[4-(4-carbamimidoylphenyl)phenyl]-2-oxo-1,3-diazinan-1-yl]acetic acid
CID 15035961
2-[(3S)-3-[3-[(4-carbamimidoylbenzoyl)amino]propyl]-4-[2-[[4-(N'-methoxycarbonylcarbamimidoyl)benzoyl]amino]acetyl]-2-oxopiperazin-1-yl]acetic acid
CID 70048096

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-acetyl-3-(aminomethyl)-4-[(4-carbamimidoylbenzoyl)amino]-2-oxopiperazin-1-yl]acetic acid?
The IUPAC name of 2-[(3S)-3-acetyl-3-(aminomethyl)-4-[(4-carbamimidoylbenzoyl)amino]-2-oxopiperazin-1-yl]acetic acid (CID 70047799) is 2-[(3S)-3-acetyl-3-(aminomethyl)-4-[(4-carbamimidoylbenzoyl)amino]-2-oxopiperazin-1-yl]acetic acid.
What is the SMILES notation for 2-[(3S)-3-acetyl-3-(aminomethyl)-4-[(4-carbamimidoylbenzoyl)amino]-2-oxopiperazin-1-yl]acetic acid?
The canonical SMILES for 2-[(3S)-3-acetyl-3-(aminomethyl)-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(CN)C(C)=O)cc1.
What is the InChIKey of 2-[(3S)-3-acetyl-3-(aminomethyl)-4-[(4-carbamimidoylbenzoyl)amino]-2-oxopiperazin-1-yl]acetic acid?
The InChIKey is LLEUDCVSHLMEBM-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H22N6O5/c1-10(24)17(9-18)16(28)22(8-13(25)26)6-7-23(17)21-15(27)12-4-2-11(3-5-12)14(19)20/h2-5H,6-9,18H2,1H3,(H3,19,20)(H,21,27)(H,25,26)/t17-/m0/s1.
What are the key properties of 2-[(3S)-3-acetyl-3-(aminomethyl)-4-[(4-carbamimidoylbenzoyl)amino]-2-oxopiperazin-1-yl]acetic acid?
2-[(3S)-3-acetyl-3-(aminomethyl)-4-[(4-carbamimidoylbenzoyl)amino]-2-oxopiperazin-1-yl]acetic acid has a molecular weight of 390.40 g/mol, XLogP of -1.87, 7 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-3-acetyl-3-(aminomethyl)-4-[(4-carbamimidoylbenzoyl)amino]-2-oxopiperazin-1-yl]acetic acid is sourced from PubChem (CID 70047799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).