2-[(3S)-4-[2-[[4-(2-aminoethyl)benzoyl]amino]acetyl]-3-carbamoyl-3-methyl-2-oxopiperazin-1-yl]acetic acid

C19H25N5O6 — CID 54241269

IUPAC2-[(3S)-4-[2-[[4-(2-aminoethyl)benzoyl]amino]acetyl]-3-carbamoyl-3-methyl-2-oxopiperazin-1-yl]acetic acid
SMILESC[C@]1(C(N)=O)C(=O)N(CC(=O)O)CCN1C(=O)CNC(=O)c1ccc(CCN)cc1
InChIInChI=1S/C19H25N5O6/c1-19(17(21)29)18(30)23(11-15(26)27)8-9-24(19)14(25)10-22-16(28)13-4-2-12(3-5-13)6-7-20/h2-5H,6-11,20H2,1H3,(H2,21,29)(H,22,28)(H,26,27)/t19-/m0/s1
InChIKeyQQECNUZZPRWYPJ-IBGZPJMESA-N
MW419.44 g/mol
LogP-2.08
Rot. Bonds8

About 2-[(3S)-4-[2-[[4-(2-aminoethyl)benzoyl]amino]acetyl]-3-carbamoyl-3-methyl-2-oxopiperazin-1-yl]acetic acid

2-[(3S)-4-[2-[[4-(2-aminoethyl)benzoyl]amino]acetyl]-3-carbamoyl-3-methyl-2-oxopiperazin-1-yl]acetic acid (PubChem CID 54241269) has the molecular formula C19H25N5O6 and a molecular weight of 419.44 g/mol. Its IUPAC name is 2-[(3S)-4-[2-[[4-(2-aminoethyl)benzoyl]amino]acetyl]-3-carbamoyl-3-methyl-2-oxopiperazin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[(3S)-4-[2-[[4-(2-aminoethyl)benzoyl]amino]acetyl]-3-carbamoyl-3-methyl-2-oxopiperazin-1-yl]acetic acid
PubChem CID54241269
Molecular FormulaC19H25N5O6
Molecular Weight419.44 g/mol
Exact Mass419.18
IUPAC Name2-[(3S)-4-[2-[[4-(2-aminoethyl)benzoyl]amino]acetyl]-3-carbamoyl-3-methyl-2-oxopiperazin-1-yl]acetic acid
SMILESC[C@]1(C(N)=O)C(=O)N(CC(=O)O)CCN1C(=O)CNC(=O)c1ccc(CCN)cc1
InChIInChI=1S/C19H25N5O6/c1-19(17(21)29)18(30)23(11-15(26)27)8-9-24(19)14(25)10-22-16(28)13-4-2-12(3-5-13)6-7-20/h2-5H,6-11,20H2,1H3,(H2,21,29)(H,22,28)(H,26,27)/t19-/m0/s1
InChIKeyQQECNUZZPRWYPJ-IBGZPJMESA-N
XLogP-2.08
TPSA176.13 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.44
LogP ≤ 5-2.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[(3S)-4-[2-[[4-(2-aminoethyl)benzoyl]amino]acetyl]-3-carbamoyl-3-methyl-2-oxopiperazin-1-yl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(3S)-3-acetyl-4-[[4-(2-aminoethyl)benzoyl]amino]-3-[3-[(4-carbamimidoylbenzoyl)amino]propyl]-2-oxopiperazin-1-yl]acetic acid
CID 54479948
3-[(2S)-4-(carboxymethyl)-1-[2-[[4-[2-(dimethylamino)ethyl]benzoyl]amino]acetyl]-3-oxopiperazin-2-yl]propanoic acid
CID 10528032
4-(2-aminoethyl)-N-(2-hydroxy-2-methylpropyl)benzamide
CID 65107141
2-[(3S)-3-(aminomethyl)-4-[2-[(4-carbamimidoylbenzoyl)amino]acetyl]-2-oxopiperazin-1-yl]acetic acid;dihydrochloride
CID 70047796
4-(2-aminoethyl)-N-[(1-methylsulfanylcyclopropyl)methyl]benzamide
CID 114115971
4-(2-aminoethyl)-N-(3-methyloxolan-3-yl)benzamide
CID 113482027
2-[(3S)-3-acetyl-4-[(4-carbamimidoylbenzoyl)amino]-3-[[(4-carbamimidoylbenzoyl)amino]methyl]-2-oxopiperazin-1-yl]acetic acid
CID 54372854
2-[3-butan-2-yl-4-[2-[[4-(diaminomethylideneamino)benzoyl]amino]acetyl]-2-oxopiperazin-1-yl]acetic acid
CID 19094636
4-(aminomethyl)-N-(2-oxo-2-pyrrolidin-1-ylethyl)benzamide;hydrochloride
CID 119277149
2-[(3S)-3-acetyl-3-(aminomethyl)-4-[(4-carbamimidoylbenzoyl)amino]-2-oxopiperazin-1-yl]acetic acid
CID 70047799
2-[(3R)-3-acetyl-3-(3-aminopropyl)-4-[(4-carbamimidoylbenzoyl)amino]-2-oxopiperazin-1-yl]acetic acid
CID 54052570
4-(2-Aminoethyl)-benzoic acid sodium
CID 70590830

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-4-[2-[[4-(2-aminoethyl)benzoyl]amino]acetyl]-3-carbamoyl-3-methyl-2-oxopiperazin-1-yl]acetic acid?
The IUPAC name of 2-[(3S)-4-[2-[[4-(2-aminoethyl)benzoyl]amino]acetyl]-3-carbamoyl-3-methyl-2-oxopiperazin-1-yl]acetic acid (CID 54241269) is 2-[(3S)-4-[2-[[4-(2-aminoethyl)benzoyl]amino]acetyl]-3-carbamoyl-3-methyl-2-oxopiperazin-1-yl]acetic acid.
What is the SMILES notation for 2-[(3S)-4-[2-[[4-(2-aminoethyl)benzoyl]amino]acetyl]-3-carbamoyl-3-methyl-2-oxopiperazin-1-yl]acetic acid?
The canonical SMILES for 2-[(3S)-4-[2-[[4-(2-aminoethyl)benzoyl]amino]acetyl]-3-carbamoyl-3-methyl-2-oxopiperazin-1-yl]acetic acid is C[C@]1(C(N)=O)C(=O)N(CC(=O)O)CCN1C(=O)CNC(=O)c1ccc(CCN)cc1.
What is the InChIKey of 2-[(3S)-4-[2-[[4-(2-aminoethyl)benzoyl]amino]acetyl]-3-carbamoyl-3-methyl-2-oxopiperazin-1-yl]acetic acid?
The InChIKey is QQECNUZZPRWYPJ-IBGZPJMESA-N. The full InChI is InChI=1S/C19H25N5O6/c1-19(17(21)29)18(30)23(11-15(26)27)8-9-24(19)14(25)10-22-16(28)13-4-2-12(3-5-13)6-7-20/h2-5H,6-11,20H2,1H3,(H2,21,29)(H,22,28)(H,26,27)/t19-/m0/s1.
What are the key properties of 2-[(3S)-4-[2-[[4-(2-aminoethyl)benzoyl]amino]acetyl]-3-carbamoyl-3-methyl-2-oxopiperazin-1-yl]acetic acid?
2-[(3S)-4-[2-[[4-(2-aminoethyl)benzoyl]amino]acetyl]-3-carbamoyl-3-methyl-2-oxopiperazin-1-yl]acetic acid has a molecular weight of 419.44 g/mol, XLogP of -2.08, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-4-[2-[[4-(2-aminoethyl)benzoyl]amino]acetyl]-3-carbamoyl-3-methyl-2-oxopiperazin-1-yl]acetic acid is sourced from PubChem (CID 54241269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).