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

C23H31N5O7 — CID 10505176

IUPAC2-[(2S)-1-[2-[(4-carbamimidoylbenzoyl)amino]acetyl]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-3-oxopiperazin-2-yl]acetic acid
SMILES[H]/N=C(\N)c1ccc(C(=O)NCC(=O)N2CCN(CCC(=O)OC(C)(C)C)C(=O)[C@@H]2CC(=O)O)cc1
InChIInChI=1S/C23H31N5O7/c1-23(2,3)35-19(32)8-9-27-10-11-28(16(22(27)34)12-18(30)31)17(29)13-26-21(33)15-6-4-14(5-7-15)20(24)25/h4-7,16H,8-13H2,1-3H3,(H3,24,25)(H,26,33)(H,30,31)/t16-/m0/s1
InChIKeyLBDCOROVASDYSS-INIZCTEOSA-N
MW489.53 g/mol
LogP-0.05
Rot. Bonds9

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

2-[(2S)-1-[2-[(4-carbamimidoylbenzoyl)amino]acetyl]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-3-oxopiperazin-2-yl]acetic acid (PubChem CID 10505176) has the molecular formula C23H31N5O7 and a molecular weight of 489.53 g/mol. Its IUPAC name is 2-[(2S)-1-[2-[(4-carbamimidoylbenzoyl)amino]acetyl]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-3-oxopiperazin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[(2S)-1-[2-[(4-carbamimidoylbenzoyl)amino]acetyl]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-3-oxopiperazin-2-yl]acetic acid
PubChem CID10505176
Molecular FormulaC23H31N5O7
Molecular Weight489.53 g/mol
Exact Mass489.22
IUPAC Name2-[(2S)-1-[2-[(4-carbamimidoylbenzoyl)amino]acetyl]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-3-oxopiperazin-2-yl]acetic acid
SMILES[H]/N=C(\N)c1ccc(C(=O)NCC(=O)N2CCN(CCC(=O)OC(C)(C)C)C(=O)[C@@H]2CC(=O)O)cc1
InChIInChI=1S/C23H31N5O7/c1-23(2,3)35-19(32)8-9-27-10-11-28(16(22(27)34)12-18(30)31)17(29)13-26-21(33)15-6-4-14(5-7-15)20(24)25/h4-7,16H,8-13H2,1-3H3,(H3,24,25)(H,26,33)(H,30,31)/t16-/m0/s1
InChIKeyLBDCOROVASDYSS-INIZCTEOSA-N
XLogP-0.05
TPSA183.19 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.53
LogP ≤ 5-0.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 2-[(2S)-1-[2-[(4-carbamimidoylbenzoyl)amino]acetyl]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-3-oxopiperazin-2-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-[(2S)-1-[2-[(4-carbamimidoylbenzoyl)amino]acetyl]-4-(2-methoxy-2-oxoethyl)-3-oxopiperazin-2-yl]acetic acid
CID 10670418
(2S)-2-[4-[2-[(4-carbamimidoylbenzoyl)amino]acetyl]-3-(carboxymethyl)-2-oxopiperazin-1-yl]propanoic acid
CID 70045546
2-[(3S)-3-(aminomethyl)-4-[2-[(4-carbamimidoylbenzoyl)amino]acetyl]-2-oxopiperazin-1-yl]acetic acid;dihydrochloride
CID 70047796
[2-[3-benzyl-4-[2-[(4-carbamimidoylbenzoyl)amino]acetyl]-2-oxopiperazin-1-yl]acetyl]oxymethyl 2,2-dimethylpropanoate
CID 54464068
2-[(3S)-3-[3-(4-carbamimidoylanilino)-3-oxopropyl]-4-[2-[(4-carbamimidoylbenzoyl)amino]acetyl]-2-oxopiperazin-1-yl]acetic acid
CID 67707324
(2S)-2-[4-[2-[(4-carbamimidoylbenzoyl)amino]acetyl]-3-(carboxymethyl)-2-oxopiperazin-1-yl]-3-phenylpropanoic acid
CID 70043259
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-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-[1-[2-[(4-carbamimidoylbenzoyl)amino]propanoyl]-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]pyrrolidin-3-yl]oxyacetic acid
CID 22923724
3-[(2S)-4-(carboxymethyl)-1-[2-[[4-[2-(dimethylamino)ethyl]benzoyl]amino]acetyl]-3-oxopiperazin-2-yl]propanoic acid
CID 10528032
tert-butyl 2-[6-[(4-carbamimidoylphenyl)carbamoyl]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetate
CID 10550158

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-1-[2-[(4-carbamimidoylbenzoyl)amino]acetyl]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-3-oxopiperazin-2-yl]acetic acid?
The IUPAC name of 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) is 2-[(2S)-1-[2-[(4-carbamimidoylbenzoyl)amino]acetyl]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-3-oxopiperazin-2-yl]acetic acid.
What is the SMILES notation for 2-[(2S)-1-[2-[(4-carbamimidoylbenzoyl)amino]acetyl]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-3-oxopiperazin-2-yl]acetic acid?
The canonical SMILES for 2-[(2S)-1-[2-[(4-carbamimidoylbenzoyl)amino]acetyl]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-3-oxopiperazin-2-yl]acetic acid is [H]/N=C(\N)c1ccc(C(=O)NCC(=O)N2CCN(CCC(=O)OC(C)(C)C)C(=O)[C@@H]2CC(=O)O)cc1.
What is the InChIKey of 2-[(2S)-1-[2-[(4-carbamimidoylbenzoyl)amino]acetyl]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-3-oxopiperazin-2-yl]acetic acid?
The InChIKey is LBDCOROVASDYSS-INIZCTEOSA-N. The full InChI is InChI=1S/C23H31N5O7/c1-23(2,3)35-19(32)8-9-27-10-11-28(16(22(27)34)12-18(30)31)17(29)13-26-21(33)15-6-4-14(5-7-15)20(24)25/h4-7,16H,8-13H2,1-3H3,(H3,24,25)(H,26,33)(H,30,31)/t16-/m0/s1.
What are the key properties of 2-[(2S)-1-[2-[(4-carbamimidoylbenzoyl)amino]acetyl]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-3-oxopiperazin-2-yl]acetic acid?
2-[(2S)-1-[2-[(4-carbamimidoylbenzoyl)amino]acetyl]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-3-oxopiperazin-2-yl]acetic acid has a molecular weight of 489.53 g/mol, XLogP of -0.05, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-1-[2-[(4-carbamimidoylbenzoyl)amino]acetyl]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-3-oxopiperazin-2-yl]acetic acid is sourced from PubChem (CID 10505176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).