2-[(3S)-4-[4-[2-[(2-aminoacetyl)amino]ethyl]benzoyl]-3-(3-methoxy-3-oxopropyl)-2-oxopiperazin-1-yl]acetic acid

C21H28N4O7 — CID 54499773

IUPAC2-[(3S)-4-[4-[2-[(2-aminoacetyl)amino]ethyl]benzoyl]-3-(3-methoxy-3-oxopropyl)-2-oxopiperazin-1-yl]acetic acid
SMILESCOC(=O)CC[C@H]1C(=O)N(CC(=O)O)CCN1C(=O)c1ccc(CCNC(=O)CN)cc1
InChIInChI=1S/C21H28N4O7/c1-32-19(29)7-6-16-21(31)24(13-18(27)28)10-11-25(16)20(30)15-4-2-14(3-5-15)8-9-23-17(26)12-22/h2-5,16H,6-13,22H2,1H3,(H,23,26)(H,27,28)/t16-/m0/s1
InChIKeyYBPUGINXTDATFR-INIZCTEOSA-N
MW448.48 g/mol
LogP-1.01
Rot. Bonds10

About 2-[(3S)-4-[4-[2-[(2-aminoacetyl)amino]ethyl]benzoyl]-3-(3-methoxy-3-oxopropyl)-2-oxopiperazin-1-yl]acetic acid

2-[(3S)-4-[4-[2-[(2-aminoacetyl)amino]ethyl]benzoyl]-3-(3-methoxy-3-oxopropyl)-2-oxopiperazin-1-yl]acetic acid (PubChem CID 54499773) has the molecular formula C21H28N4O7 and a molecular weight of 448.48 g/mol. Its IUPAC name is 2-[(3S)-4-[4-[2-[(2-aminoacetyl)amino]ethyl]benzoyl]-3-(3-methoxy-3-oxopropyl)-2-oxopiperazin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[(3S)-4-[4-[2-[(2-aminoacetyl)amino]ethyl]benzoyl]-3-(3-methoxy-3-oxopropyl)-2-oxopiperazin-1-yl]acetic acid
PubChem CID54499773
Molecular FormulaC21H28N4O7
Molecular Weight448.48 g/mol
Exact Mass448.20
IUPAC Name2-[(3S)-4-[4-[2-[(2-aminoacetyl)amino]ethyl]benzoyl]-3-(3-methoxy-3-oxopropyl)-2-oxopiperazin-1-yl]acetic acid
SMILESCOC(=O)CC[C@H]1C(=O)N(CC(=O)O)CCN1C(=O)c1ccc(CCNC(=O)CN)cc1
InChIInChI=1S/C21H28N4O7/c1-32-19(29)7-6-16-21(31)24(13-18(27)28)10-11-25(16)20(30)15-4-2-14(3-5-15)8-9-23-17(26)12-22/h2-5,16H,6-13,22H2,1H3,(H,23,26)(H,27,28)/t16-/m0/s1
InChIKeyYBPUGINXTDATFR-INIZCTEOSA-N
XLogP-1.01
TPSA159.34 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.48
LogP ≤ 5-1.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

3-[(2S)-4-(carboxymethyl)-1-[2-[[4-[2-(dimethylamino)ethyl]benzoyl]amino]acetyl]-3-oxopiperazin-2-yl]propanoic acid
CID 10528032
benzyl (2S)-4-(2-methoxy-2-oxoethyl)-2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-3-oxopiperazine-1-carboxylate
CID 10694128
2-amino-N-[2-(4-ethylphenyl)ethyl]acetamide
CID 94681068
2-[(3S)-3-[3-(4-carbamimidoylanilino)-3-oxopropyl]-4-[2-[(4-carbamimidoylbenzoyl)amino]acetyl]-2-oxopiperazin-1-yl]acetic acid
CID 67707324
2-[(3S)-3-(3-aminopropyl)-4-[3-(4-methoxyphenyl)-2-(phenylmethoxycarbonylamino)propanoyl]-2-oxopiperazin-1-yl]acetic acid
CID 70048237
2-[1-(2-aminoacetyl)-4-(carboxymethyl)-3-oxopiperazin-2-yl]acetic acid
CID 19094652
2-[(2S)-4-(carboxymethyl)-1-[2-[[4-[(diaminomethylideneamino)methyl]benzoyl]-methylamino]acetyl]-3-oxopiperazin-2-yl]acetic acid
CID 54031954
2-[4-[2-[[4-[[amino-(methoxycarbonylamino)methylidene]amino]benzoyl]amino]-3-(4-methoxyphenyl)propanoyl]-3-[3-[[4-(diaminomethylideneamino)benzoyl]amino]propyl]-2-oxopiperazin-1-yl]acetic acid
CID 135597452
2-amino-N-[2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide
CID 82495829
2-[3-[3-[(4-carbamimidoylbenzoyl)amino]propyl]-2-oxo-4-[2-(phenylmethoxycarbonylamino)acetyl]piperazin-1-yl]acetic acid
CID 57017027
2-[(3S)-3-(aminomethyl)-4-[2-[(4-carbamimidoylbenzoyl)amino]acetyl]-2-oxopiperazin-1-yl]acetic acid;dihydrochloride
CID 70047796
2-amino-N-[2-(3-methoxy-4-methylphenyl)ethyl]acetamide
CID 119326320

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-4-[4-[2-[(2-aminoacetyl)amino]ethyl]benzoyl]-3-(3-methoxy-3-oxopropyl)-2-oxopiperazin-1-yl]acetic acid?
The IUPAC name of 2-[(3S)-4-[4-[2-[(2-aminoacetyl)amino]ethyl]benzoyl]-3-(3-methoxy-3-oxopropyl)-2-oxopiperazin-1-yl]acetic acid (CID 54499773) is 2-[(3S)-4-[4-[2-[(2-aminoacetyl)amino]ethyl]benzoyl]-3-(3-methoxy-3-oxopropyl)-2-oxopiperazin-1-yl]acetic acid.
What is the SMILES notation for 2-[(3S)-4-[4-[2-[(2-aminoacetyl)amino]ethyl]benzoyl]-3-(3-methoxy-3-oxopropyl)-2-oxopiperazin-1-yl]acetic acid?
The canonical SMILES for 2-[(3S)-4-[4-[2-[(2-aminoacetyl)amino]ethyl]benzoyl]-3-(3-methoxy-3-oxopropyl)-2-oxopiperazin-1-yl]acetic acid is COC(=O)CC[C@H]1C(=O)N(CC(=O)O)CCN1C(=O)c1ccc(CCNC(=O)CN)cc1.
What is the InChIKey of 2-[(3S)-4-[4-[2-[(2-aminoacetyl)amino]ethyl]benzoyl]-3-(3-methoxy-3-oxopropyl)-2-oxopiperazin-1-yl]acetic acid?
The InChIKey is YBPUGINXTDATFR-INIZCTEOSA-N. The full InChI is InChI=1S/C21H28N4O7/c1-32-19(29)7-6-16-21(31)24(13-18(27)28)10-11-25(16)20(30)15-4-2-14(3-5-15)8-9-23-17(26)12-22/h2-5,16H,6-13,22H2,1H3,(H,23,26)(H,27,28)/t16-/m0/s1.
What are the key properties of 2-[(3S)-4-[4-[2-[(2-aminoacetyl)amino]ethyl]benzoyl]-3-(3-methoxy-3-oxopropyl)-2-oxopiperazin-1-yl]acetic acid?
2-[(3S)-4-[4-[2-[(2-aminoacetyl)amino]ethyl]benzoyl]-3-(3-methoxy-3-oxopropyl)-2-oxopiperazin-1-yl]acetic acid has a molecular weight of 448.48 g/mol, XLogP of -1.01, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-4-[4-[2-[(2-aminoacetyl)amino]ethyl]benzoyl]-3-(3-methoxy-3-oxopropyl)-2-oxopiperazin-1-yl]acetic acid is sourced from PubChem (CID 54499773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).