2-[3-butan-2-yl-4-[2-[[4-(diaminomethylideneamino)benzoyl]amino]acetyl]-2-oxopiperazin-1-yl]acetic acid

C20H28N6O5 — CID 19094636

IUPAC2-[3-butan-2-yl-4-[2-[[4-(diaminomethylideneamino)benzoyl]amino]acetyl]-2-oxopiperazin-1-yl]acetic acid
SMILESCCC(C)C1C(=O)N(CC(=O)O)CCN1C(=O)CNC(=O)c1ccc(N=C(N)N)cc1
InChIInChI=1S/C20H28N6O5/c1-3-12(2)17-19(31)25(11-16(28)29)8-9-26(17)15(27)10-23-18(30)13-4-6-14(7-5-13)24-20(21)22/h4-7,12,17H,3,8-11H2,1-2H3,(H,23,30)(H,28,29)(H4,21,22,24)
InChIKeyKCRZGBKXLPMLQK-UHFFFAOYSA-N
MW432.48 g/mol
LogP-0.51
Rot. Bonds8

About 2-[3-butan-2-yl-4-[2-[[4-(diaminomethylideneamino)benzoyl]amino]acetyl]-2-oxopiperazin-1-yl]acetic acid

2-[3-butan-2-yl-4-[2-[[4-(diaminomethylideneamino)benzoyl]amino]acetyl]-2-oxopiperazin-1-yl]acetic acid (PubChem CID 19094636) has the molecular formula C20H28N6O5 and a molecular weight of 432.48 g/mol. Its IUPAC name is 2-[3-butan-2-yl-4-[2-[[4-(diaminomethylideneamino)benzoyl]amino]acetyl]-2-oxopiperazin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-butan-2-yl-4-[2-[[4-(diaminomethylideneamino)benzoyl]amino]acetyl]-2-oxopiperazin-1-yl]acetic acid
PubChem CID19094636
Molecular FormulaC20H28N6O5
Molecular Weight432.48 g/mol
Exact Mass432.21
IUPAC Name2-[3-butan-2-yl-4-[2-[[4-(diaminomethylideneamino)benzoyl]amino]acetyl]-2-oxopiperazin-1-yl]acetic acid
SMILESCCC(C)C1C(=O)N(CC(=O)O)CCN1C(=O)CNC(=O)c1ccc(N=C(N)N)cc1
InChIInChI=1S/C20H28N6O5/c1-3-12(2)17-19(31)25(11-16(28)29)8-9-26(17)15(27)10-23-18(30)13-4-6-14(7-5-13)24-20(21)22/h4-7,12,17H,3,8-11H2,1-2H3,(H,23,30)(H,28,29)(H4,21,22,24)
InChIKeyKCRZGBKXLPMLQK-UHFFFAOYSA-N
XLogP-0.51
TPSA171.42 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.48
LogP ≤ 5-0.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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-[(3S)-3-[3-[[4-(diaminomethylideneamino)benzoyl]amino]propyl]-2-oxo-4-[2-(phenylmethoxycarbonylamino)acetyl]piperazin-1-yl]acetic acid
CID 10962809
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-[(2S)-4-(carboxymethyl)-1-[2-[[2-[3-(diaminomethylideneamino)phenyl]acetyl]amino]acetyl]-3-oxopiperazin-2-yl]acetic acid;hydrochloride
CID 70043757
2-[(3S)-3-(aminomethyl)-4-[2-[(4-carbamimidoylbenzoyl)amino]acetyl]-2-oxopiperazin-1-yl]acetic acid;dihydrochloride
CID 70047796
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
3-[(2S)-4-(carboxymethyl)-1-[2-[[4-[2-(dimethylamino)ethyl]benzoyl]amino]acetyl]-3-oxopiperazin-2-yl]propanoic acid
CID 10528032
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-[(3S)-3-[3-(4-carbamimidoylanilino)-3-oxopropyl]-4-[2-[(4-carbamimidoylbenzoyl)amino]acetyl]-2-oxopiperazin-1-yl]acetic acid
CID 67707324
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

Frequently Asked Questions

What is the IUPAC name of 2-[3-butan-2-yl-4-[2-[[4-(diaminomethylideneamino)benzoyl]amino]acetyl]-2-oxopiperazin-1-yl]acetic acid?
The IUPAC name of 2-[3-butan-2-yl-4-[2-[[4-(diaminomethylideneamino)benzoyl]amino]acetyl]-2-oxopiperazin-1-yl]acetic acid (CID 19094636) is 2-[3-butan-2-yl-4-[2-[[4-(diaminomethylideneamino)benzoyl]amino]acetyl]-2-oxopiperazin-1-yl]acetic acid.
What is the SMILES notation for 2-[3-butan-2-yl-4-[2-[[4-(diaminomethylideneamino)benzoyl]amino]acetyl]-2-oxopiperazin-1-yl]acetic acid?
The canonical SMILES for 2-[3-butan-2-yl-4-[2-[[4-(diaminomethylideneamino)benzoyl]amino]acetyl]-2-oxopiperazin-1-yl]acetic acid is CCC(C)C1C(=O)N(CC(=O)O)CCN1C(=O)CNC(=O)c1ccc(N=C(N)N)cc1.
What is the InChIKey of 2-[3-butan-2-yl-4-[2-[[4-(diaminomethylideneamino)benzoyl]amino]acetyl]-2-oxopiperazin-1-yl]acetic acid?
The InChIKey is KCRZGBKXLPMLQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N6O5/c1-3-12(2)17-19(31)25(11-16(28)29)8-9-26(17)15(27)10-23-18(30)13-4-6-14(7-5-13)24-20(21)22/h4-7,12,17H,3,8-11H2,1-2H3,(H,23,30)(H,28,29)(H4,21,22,24).
What are the key properties of 2-[3-butan-2-yl-4-[2-[[4-(diaminomethylideneamino)benzoyl]amino]acetyl]-2-oxopiperazin-1-yl]acetic acid?
2-[3-butan-2-yl-4-[2-[[4-(diaminomethylideneamino)benzoyl]amino]acetyl]-2-oxopiperazin-1-yl]acetic acid has a molecular weight of 432.48 g/mol, XLogP of -0.51, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-butan-2-yl-4-[2-[[4-(diaminomethylideneamino)benzoyl]amino]acetyl]-2-oxopiperazin-1-yl]acetic acid is sourced from PubChem (CID 19094636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).