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

C17H24Cl2N6O5 — CID 70047796

IUPAC2-[(3S)-3-(aminomethyl)-4-[2-[(4-carbamimidoylbenzoyl)amino]acetyl]-2-oxopiperazin-1-yl]acetic acid;dihydrochloride
SMILESCl.Cl.[H]/N=C(\N)c1ccc(C(=O)NCC(=O)N2CCN(CC(=O)O)C(=O)[C@@H]2CN)cc1
InChIInChI=1S/C17H22N6O5.2ClH/c18-7-12-17(28)22(9-14(25)26)5-6-23(12)13(24)8-21-16(27)11-3-1-10(2-4-11)15(19)20;;/h1-4,12H,5-9,18H2,(H3,19,20)(H,21,27)(H,25,26);2*1H/t12-;;/m0../s1
InChIKeyGVCZQZDZZCSHSQ-LTCKWSDVSA-N
MW463.32 g/mol
LogP-1.37
Rot. Bonds7

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

2-[(3S)-3-(aminomethyl)-4-[2-[(4-carbamimidoylbenzoyl)amino]acetyl]-2-oxopiperazin-1-yl]acetic acid;dihydrochloride (PubChem CID 70047796) has the molecular formula C17H24Cl2N6O5 and a molecular weight of 463.32 g/mol. Its IUPAC name is 2-[(3S)-3-(aminomethyl)-4-[2-[(4-carbamimidoylbenzoyl)amino]acetyl]-2-oxopiperazin-1-yl]acetic acid;dihydrochloride.

Molecular Properties

Compound Name2-[(3S)-3-(aminomethyl)-4-[2-[(4-carbamimidoylbenzoyl)amino]acetyl]-2-oxopiperazin-1-yl]acetic acid;dihydrochloride
PubChem CID70047796
Molecular FormulaC17H24Cl2N6O5
Molecular Weight463.32 g/mol
Exact Mass462.12
IUPAC Name2-[(3S)-3-(aminomethyl)-4-[2-[(4-carbamimidoylbenzoyl)amino]acetyl]-2-oxopiperazin-1-yl]acetic acid;dihydrochloride
SMILESCl.Cl.[H]/N=C(\N)c1ccc(C(=O)NCC(=O)N2CCN(CC(=O)O)C(=O)[C@@H]2CN)cc1
InChIInChI=1S/C17H22N6O5.2ClH/c18-7-12-17(28)22(9-14(25)26)5-6-23(12)13(24)8-21-16(27)11-3-1-10(2-4-11)15(19)20;;/h1-4,12H,5-9,18H2,(H3,19,20)(H,21,27)(H,25,26);2*1H/t12-;;/m0../s1
InChIKeyGVCZQZDZZCSHSQ-LTCKWSDVSA-N
XLogP-1.37
TPSA182.91 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.32
LogP ≤ 5-1.37
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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

2-[(3S)-3-[3-[(4-carbamimidoylbenzoyl)amino]propyl]-4-[2-[(4-carbamoylbenzoyl)amino]acetyl]-2-oxopiperazin-1-yl]acetic acid
CID 10962793
2-[(3S)-3-[3-(4-carbamimidoylanilino)-3-oxopropyl]-4-[2-[(4-carbamimidoylbenzoyl)amino]acetyl]-2-oxopiperazin-1-yl]acetic acid
CID 67707324
2-[(2S)-1-[2-[(4-carbamimidoylbenzoyl)amino]acetyl]-4-(2-methoxy-2-oxoethyl)-3-oxopiperazin-2-yl]acetic acid
CID 10670418
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-[3-[3-[(4-carbamimidoylbenzoyl)amino]propyl]-2-oxo-4-[2-(phenylmethoxycarbonylamino)acetyl]piperazin-1-yl]acetic acid
CID 57017027
2-[(2S)-1-[2-[(4-carbamimidoylbenzoyl)amino]acetyl]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-3-oxopiperazin-2-yl]acetic acid
CID 10505176
[2-[3-benzyl-4-[2-[(4-carbamimidoylbenzoyl)amino]acetyl]-2-oxopiperazin-1-yl]acetyl]oxymethyl 2,2-dimethylpropanoate
CID 54464068
(2S)-2-[4-[2-[(4-carbamimidoylbenzoyl)amino]acetyl]-3-(carboxymethyl)-2-oxopiperazin-1-yl]propanoic acid
CID 70045546
(2S)-2-[4-[2-[(4-carbamimidoylbenzoyl)amino]acetyl]-3-(carboxymethyl)-2-oxopiperazin-1-yl]-3-phenylpropanoic acid
CID 70043259
3-[(2S)-4-(carboxymethyl)-1-[2-[[4-[2-(dimethylamino)ethyl]benzoyl]amino]acetyl]-3-oxopiperazin-2-yl]propanoic acid
CID 10528032
2-[3-butan-2-yl-4-[2-[[4-(diaminomethylideneamino)benzoyl]amino]acetyl]-2-oxopiperazin-1-yl]acetic acid
CID 19094636
2-[(3S)-3-acetyl-4-[(4-carbamimidoylbenzoyl)amino]-3-[[(4-carbamimidoylbenzoyl)amino]methyl]-2-oxopiperazin-1-yl]acetic acid
CID 54372854

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-(aminomethyl)-4-[2-[(4-carbamimidoylbenzoyl)amino]acetyl]-2-oxopiperazin-1-yl]acetic acid;dihydrochloride?
The IUPAC name of 2-[(3S)-3-(aminomethyl)-4-[2-[(4-carbamimidoylbenzoyl)amino]acetyl]-2-oxopiperazin-1-yl]acetic acid;dihydrochloride (CID 70047796) is 2-[(3S)-3-(aminomethyl)-4-[2-[(4-carbamimidoylbenzoyl)amino]acetyl]-2-oxopiperazin-1-yl]acetic acid;dihydrochloride.
What is the SMILES notation for 2-[(3S)-3-(aminomethyl)-4-[2-[(4-carbamimidoylbenzoyl)amino]acetyl]-2-oxopiperazin-1-yl]acetic acid;dihydrochloride?
The canonical SMILES for 2-[(3S)-3-(aminomethyl)-4-[2-[(4-carbamimidoylbenzoyl)amino]acetyl]-2-oxopiperazin-1-yl]acetic acid;dihydrochloride is Cl.Cl.[H]/N=C(\N)c1ccc(C(=O)NCC(=O)N2CCN(CC(=O)O)C(=O)[C@@H]2CN)cc1.
What is the InChIKey of 2-[(3S)-3-(aminomethyl)-4-[2-[(4-carbamimidoylbenzoyl)amino]acetyl]-2-oxopiperazin-1-yl]acetic acid;dihydrochloride?
The InChIKey is GVCZQZDZZCSHSQ-LTCKWSDVSA-N. The full InChI is InChI=1S/C17H22N6O5.2ClH/c18-7-12-17(28)22(9-14(25)26)5-6-23(12)13(24)8-21-16(27)11-3-1-10(2-4-11)15(19)20;;/h1-4,12H,5-9,18H2,(H3,19,20)(H,21,27)(H,25,26);2*1H/t12-;;/m0../s1.
What are the key properties of 2-[(3S)-3-(aminomethyl)-4-[2-[(4-carbamimidoylbenzoyl)amino]acetyl]-2-oxopiperazin-1-yl]acetic acid;dihydrochloride?
2-[(3S)-3-(aminomethyl)-4-[2-[(4-carbamimidoylbenzoyl)amino]acetyl]-2-oxopiperazin-1-yl]acetic acid;dihydrochloride has a molecular weight of 463.32 g/mol, XLogP of -1.37, 7 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-3-(aminomethyl)-4-[2-[(4-carbamimidoylbenzoyl)amino]acetyl]-2-oxopiperazin-1-yl]acetic acid;dihydrochloride is sourced from PubChem (CID 70047796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).