2-[4-(carboxymethyl)-1-[2-[[4-(diaminomethylideneamino)benzoyl]-methylamino]acetyl]-3-oxopiperazin-2-yl]acetic acid;hydrochloride

C19H25ClN6O7 — CID 70043918

IUPAC2-[4-(carboxymethyl)-1-[2-[[4-(diaminomethylideneamino)benzoyl]-methylamino]acetyl]-3-oxopiperazin-2-yl]acetic acid;hydrochloride
SMILESCN(CC(=O)N1CCN(CC(=O)O)C(=O)C1CC(=O)O)C(=O)c1ccc(N=C(N)N)cc1.Cl
InChIInChI=1S/C19H24N6O7.ClH/c1-23(17(31)11-2-4-12(5-3-11)22-19(20)21)9-14(26)25-7-6-24(10-16(29)30)18(32)13(25)8-15(27)28;/h2-5,13H,6-10H2,1H3,(H,27,28)(H,29,30)(H4,20,21,22);1H
InChIKeyMJAIYWAAJDBZPX-UHFFFAOYSA-N
MW484.90 g/mol
LogP-1.32
Rot. Bonds8

About 2-[4-(carboxymethyl)-1-[2-[[4-(diaminomethylideneamino)benzoyl]-methylamino]acetyl]-3-oxopiperazin-2-yl]acetic acid;hydrochloride

2-[4-(carboxymethyl)-1-[2-[[4-(diaminomethylideneamino)benzoyl]-methylamino]acetyl]-3-oxopiperazin-2-yl]acetic acid;hydrochloride (PubChem CID 70043918) has the molecular formula C19H25ClN6O7 and a molecular weight of 484.90 g/mol. Its IUPAC name is 2-[4-(carboxymethyl)-1-[2-[[4-(diaminomethylideneamino)benzoyl]-methylamino]acetyl]-3-oxopiperazin-2-yl]acetic acid;hydrochloride.

Molecular Properties

Compound Name2-[4-(carboxymethyl)-1-[2-[[4-(diaminomethylideneamino)benzoyl]-methylamino]acetyl]-3-oxopiperazin-2-yl]acetic acid;hydrochloride
PubChem CID70043918
Molecular FormulaC19H25ClN6O7
Molecular Weight484.90 g/mol
Exact Mass484.15
IUPAC Name2-[4-(carboxymethyl)-1-[2-[[4-(diaminomethylideneamino)benzoyl]-methylamino]acetyl]-3-oxopiperazin-2-yl]acetic acid;hydrochloride
SMILESCN(CC(=O)N1CCN(CC(=O)O)C(=O)C1CC(=O)O)C(=O)c1ccc(N=C(N)N)cc1.Cl
InChIInChI=1S/C19H24N6O7.ClH/c1-23(17(31)11-2-4-12(5-3-11)22-19(20)21)9-14(26)25-7-6-24(10-16(29)30)18(32)13(25)8-15(27)28;/h2-5,13H,6-10H2,1H3,(H,27,28)(H,29,30)(H4,20,21,22);1H
InChIKeyMJAIYWAAJDBZPX-UHFFFAOYSA-N
XLogP-1.32
TPSA199.93 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.90
LogP ≤ 5-1.32
H-Bond Donors ≤ 54
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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Frequently Asked Questions

What is the IUPAC name of 2-[4-(carboxymethyl)-1-[2-[[4-(diaminomethylideneamino)benzoyl]-methylamino]acetyl]-3-oxopiperazin-2-yl]acetic acid;hydrochloride?
The IUPAC name of 2-[4-(carboxymethyl)-1-[2-[[4-(diaminomethylideneamino)benzoyl]-methylamino]acetyl]-3-oxopiperazin-2-yl]acetic acid;hydrochloride (CID 70043918) is 2-[4-(carboxymethyl)-1-[2-[[4-(diaminomethylideneamino)benzoyl]-methylamino]acetyl]-3-oxopiperazin-2-yl]acetic acid;hydrochloride.
What is the SMILES notation for 2-[4-(carboxymethyl)-1-[2-[[4-(diaminomethylideneamino)benzoyl]-methylamino]acetyl]-3-oxopiperazin-2-yl]acetic acid;hydrochloride?
The canonical SMILES for 2-[4-(carboxymethyl)-1-[2-[[4-(diaminomethylideneamino)benzoyl]-methylamino]acetyl]-3-oxopiperazin-2-yl]acetic acid;hydrochloride is CN(CC(=O)N1CCN(CC(=O)O)C(=O)C1CC(=O)O)C(=O)c1ccc(N=C(N)N)cc1.Cl.
What is the InChIKey of 2-[4-(carboxymethyl)-1-[2-[[4-(diaminomethylideneamino)benzoyl]-methylamino]acetyl]-3-oxopiperazin-2-yl]acetic acid;hydrochloride?
The InChIKey is MJAIYWAAJDBZPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N6O7.ClH/c1-23(17(31)11-2-4-12(5-3-11)22-19(20)21)9-14(26)25-7-6-24(10-16(29)30)18(32)13(25)8-15(27)28;/h2-5,13H,6-10H2,1H3,(H,27,28)(H,29,30)(H4,20,21,22);1H.
What are the key properties of 2-[4-(carboxymethyl)-1-[2-[[4-(diaminomethylideneamino)benzoyl]-methylamino]acetyl]-3-oxopiperazin-2-yl]acetic acid;hydrochloride?
2-[4-(carboxymethyl)-1-[2-[[4-(diaminomethylideneamino)benzoyl]-methylamino]acetyl]-3-oxopiperazin-2-yl]acetic acid;hydrochloride has a molecular weight of 484.90 g/mol, XLogP of -1.32, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(carboxymethyl)-1-[2-[[4-(diaminomethylideneamino)benzoyl]-methylamino]acetyl]-3-oxopiperazin-2-yl]acetic acid;hydrochloride is sourced from PubChem (CID 70043918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).