2-[(2S)-4-(carboxymethyl)-1-[2-[[2-[3-(diaminomethylideneamino)phenyl]acetyl]amino]acetyl]-3-oxopiperazin-2-yl]acetic acid;hydrochloride

C19H25ClN6O7 — CID 70043757

IUPAC2-[(2S)-4-(carboxymethyl)-1-[2-[[2-[3-(diaminomethylideneamino)phenyl]acetyl]amino]acetyl]-3-oxopiperazin-2-yl]acetic acid;hydrochloride
SMILESCl.NC(N)=Nc1cccc(CC(=O)NCC(=O)N2CCN(CC(=O)O)C(=O)[C@@H]2CC(=O)O)c1
InChIInChI=1S/C19H24N6O7.ClH/c20-19(21)23-12-3-1-2-11(6-12)7-14(26)22-9-15(27)25-5-4-24(10-17(30)31)18(32)13(25)8-16(28)29;/h1-3,6,13H,4-5,7-10H2,(H,22,26)(H,28,29)(H,30,31)(H4,20,21,23);1H/t13-;/m0./s1
InChIKeyHVPRWRUPTJOOPX-ZOWNYOTGSA-N
MW484.90 g/mol
LogP-1.73
Rot. Bonds9

About 2-[(2S)-4-(carboxymethyl)-1-[2-[[2-[3-(diaminomethylideneamino)phenyl]acetyl]amino]acetyl]-3-oxopiperazin-2-yl]acetic acid;hydrochloride

2-[(2S)-4-(carboxymethyl)-1-[2-[[2-[3-(diaminomethylideneamino)phenyl]acetyl]amino]acetyl]-3-oxopiperazin-2-yl]acetic acid;hydrochloride (PubChem CID 70043757) has the molecular formula C19H25ClN6O7 and a molecular weight of 484.90 g/mol. Its IUPAC name is 2-[(2S)-4-(carboxymethyl)-1-[2-[[2-[3-(diaminomethylideneamino)phenyl]acetyl]amino]acetyl]-3-oxopiperazin-2-yl]acetic acid;hydrochloride.

Molecular Properties

Compound Name2-[(2S)-4-(carboxymethyl)-1-[2-[[2-[3-(diaminomethylideneamino)phenyl]acetyl]amino]acetyl]-3-oxopiperazin-2-yl]acetic acid;hydrochloride
PubChem CID70043757
Molecular FormulaC19H25ClN6O7
Molecular Weight484.90 g/mol
Exact Mass484.15
IUPAC Name2-[(2S)-4-(carboxymethyl)-1-[2-[[2-[3-(diaminomethylideneamino)phenyl]acetyl]amino]acetyl]-3-oxopiperazin-2-yl]acetic acid;hydrochloride
SMILESCl.NC(N)=Nc1cccc(CC(=O)NCC(=O)N2CCN(CC(=O)O)C(=O)[C@@H]2CC(=O)O)c1
InChIInChI=1S/C19H24N6O7.ClH/c20-19(21)23-12-3-1-2-11(6-12)7-14(26)22-9-15(27)25-5-4-24(10-17(30)31)18(32)13(25)8-16(28)29;/h1-3,6,13H,4-5,7-10H2,(H,22,26)(H,28,29)(H,30,31)(H4,20,21,23);1H/t13-;/m0./s1
InChIKeyHVPRWRUPTJOOPX-ZOWNYOTGSA-N
XLogP-1.73
TPSA208.72 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.90
LogP ≤ 5-1.73
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-[4-(carboxymethyl)-1-[2-[[4-(diaminomethylideneamino)benzoyl]-methylamino]acetyl]-3-oxopiperazin-2-yl]acetic acid;hydrochloride
CID 70043918
2-[(2S)-4-(carboxymethyl)-1-[2-[[4-(diaminomethylideneamino)benzoyl]-methylamino]acetyl]-3-oxopiperazin-2-yl]acetic acid;hydrochloride
CID 70046173
2-[(3S)-3-[3-[[4-(diaminomethylideneamino)benzoyl]amino]propyl]-2-oxo-4-[2-(phenylmethoxycarbonylamino)acetyl]piperazin-1-yl]acetic acid
CID 10962809
2-[3-butan-2-yl-4-[2-[[4-(diaminomethylideneamino)benzoyl]amino]acetyl]-2-oxopiperazin-1-yl]acetic acid
CID 19094636
2-[1-(2-aminoacetyl)-4-(carboxymethyl)-3-oxopiperazin-2-yl]acetic acid
CID 19094652
2-[3-(3-aminopropyl)-2-oxo-4-[2-(phenylmethoxycarbonylamino)acetyl]piperazin-1-yl]acetic acid
CID 22435562
2-[(2S)-4-(carboxymethyl)-1-[2-[[4-[(diaminomethylideneamino)methyl]benzoyl]-methylamino]acetyl]-3-oxopiperazin-2-yl]acetic acid
CID 54031954
2-[(3S)-3-(aminomethyl)-4-[2-[(4-carbamimidoylbenzoyl)amino]acetyl]-2-oxopiperazin-1-yl]acetic acid;dihydrochloride
CID 70047796
2-[(2S)-1-[2-[(4-carbamimidoylbenzoyl)amino]acetyl]-4-(2-methoxy-2-oxoethyl)-3-oxopiperazin-2-yl]acetic acid
CID 10670418
2-[3-[3-[(4-carbamimidoylbenzoyl)amino]propyl]-2-oxo-4-[2-(phenylmethoxycarbonylamino)acetyl]piperazin-1-yl]acetic acid
CID 57017027
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

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-4-(carboxymethyl)-1-[2-[[2-[3-(diaminomethylideneamino)phenyl]acetyl]amino]acetyl]-3-oxopiperazin-2-yl]acetic acid;hydrochloride?
The IUPAC name of 2-[(2S)-4-(carboxymethyl)-1-[2-[[2-[3-(diaminomethylideneamino)phenyl]acetyl]amino]acetyl]-3-oxopiperazin-2-yl]acetic acid;hydrochloride (CID 70043757) is 2-[(2S)-4-(carboxymethyl)-1-[2-[[2-[3-(diaminomethylideneamino)phenyl]acetyl]amino]acetyl]-3-oxopiperazin-2-yl]acetic acid;hydrochloride.
What is the SMILES notation for 2-[(2S)-4-(carboxymethyl)-1-[2-[[2-[3-(diaminomethylideneamino)phenyl]acetyl]amino]acetyl]-3-oxopiperazin-2-yl]acetic acid;hydrochloride?
The canonical SMILES for 2-[(2S)-4-(carboxymethyl)-1-[2-[[2-[3-(diaminomethylideneamino)phenyl]acetyl]amino]acetyl]-3-oxopiperazin-2-yl]acetic acid;hydrochloride is Cl.NC(N)=Nc1cccc(CC(=O)NCC(=O)N2CCN(CC(=O)O)C(=O)[C@@H]2CC(=O)O)c1.
What is the InChIKey of 2-[(2S)-4-(carboxymethyl)-1-[2-[[2-[3-(diaminomethylideneamino)phenyl]acetyl]amino]acetyl]-3-oxopiperazin-2-yl]acetic acid;hydrochloride?
The InChIKey is HVPRWRUPTJOOPX-ZOWNYOTGSA-N. The full InChI is InChI=1S/C19H24N6O7.ClH/c20-19(21)23-12-3-1-2-11(6-12)7-14(26)22-9-15(27)25-5-4-24(10-17(30)31)18(32)13(25)8-16(28)29;/h1-3,6,13H,4-5,7-10H2,(H,22,26)(H,28,29)(H,30,31)(H4,20,21,23);1H/t13-;/m0./s1.
What are the key properties of 2-[(2S)-4-(carboxymethyl)-1-[2-[[2-[3-(diaminomethylideneamino)phenyl]acetyl]amino]acetyl]-3-oxopiperazin-2-yl]acetic acid;hydrochloride?
2-[(2S)-4-(carboxymethyl)-1-[2-[[2-[3-(diaminomethylideneamino)phenyl]acetyl]amino]acetyl]-3-oxopiperazin-2-yl]acetic acid;hydrochloride has a molecular weight of 484.90 g/mol, XLogP of -1.73, 9 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-4-(carboxymethyl)-1-[2-[[2-[3-(diaminomethylideneamino)phenyl]acetyl]amino]acetyl]-3-oxopiperazin-2-yl]acetic acid;hydrochloride is sourced from PubChem (CID 70043757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).