2-[(2S)-4-(carboxymethyl)-1-[2-[[4-[(diaminomethylideneamino)methyl]benzoyl]-methylamino]acetyl]-3-oxopiperazin-2-yl]acetic acid

C20H26N6O7 — CID 54031954

IUPAC2-[(2S)-4-(carboxymethyl)-1-[2-[[4-[(diaminomethylideneamino)methyl]benzoyl]-methylamino]acetyl]-3-oxopiperazin-2-yl]acetic acid
SMILESCN(CC(=O)N1CCN(CC(=O)O)C(=O)[C@@H]1CC(=O)O)C(=O)c1ccc(CN=C(N)N)cc1
InChIInChI=1S/C20H26N6O7/c1-24(18(32)13-4-2-12(3-5-13)9-23-20(21)22)10-15(27)26-7-6-25(11-17(30)31)19(33)14(26)8-16(28)29/h2-5,14H,6-11H2,1H3,(H,28,29)(H,30,31)(H4,21,22,23)/t14-/m0/s1
InChIKeyLGFRBHNAPFBMIT-AWEZNQCLSA-N
MW462.46 g/mol
LogP-1.87
Rot. Bonds9

About 2-[(2S)-4-(carboxymethyl)-1-[2-[[4-[(diaminomethylideneamino)methyl]benzoyl]-methylamino]acetyl]-3-oxopiperazin-2-yl]acetic acid

2-[(2S)-4-(carboxymethyl)-1-[2-[[4-[(diaminomethylideneamino)methyl]benzoyl]-methylamino]acetyl]-3-oxopiperazin-2-yl]acetic acid (PubChem CID 54031954) has the molecular formula C20H26N6O7 and a molecular weight of 462.46 g/mol. Its IUPAC name is 2-[(2S)-4-(carboxymethyl)-1-[2-[[4-[(diaminomethylideneamino)methyl]benzoyl]-methylamino]acetyl]-3-oxopiperazin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[(2S)-4-(carboxymethyl)-1-[2-[[4-[(diaminomethylideneamino)methyl]benzoyl]-methylamino]acetyl]-3-oxopiperazin-2-yl]acetic acid
PubChem CID54031954
Molecular FormulaC20H26N6O7
Molecular Weight462.46 g/mol
Exact Mass462.19
IUPAC Name2-[(2S)-4-(carboxymethyl)-1-[2-[[4-[(diaminomethylideneamino)methyl]benzoyl]-methylamino]acetyl]-3-oxopiperazin-2-yl]acetic acid
SMILESCN(CC(=O)N1CCN(CC(=O)O)C(=O)[C@@H]1CC(=O)O)C(=O)c1ccc(CN=C(N)N)cc1
InChIInChI=1S/C20H26N6O7/c1-24(18(32)13-4-2-12(3-5-13)9-23-20(21)22)10-15(27)26-7-6-25(11-17(30)31)19(33)14(26)8-16(28)29/h2-5,14H,6-11H2,1H3,(H,28,29)(H,30,31)(H4,21,22,23)/t14-/m0/s1
InChIKeyLGFRBHNAPFBMIT-AWEZNQCLSA-N
XLogP-1.87
TPSA199.93 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.46
LogP ≤ 5-1.87
H-Bond Donors ≤ 54
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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Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-4-(carboxymethyl)-1-[2-[[4-[(diaminomethylideneamino)methyl]benzoyl]-methylamino]acetyl]-3-oxopiperazin-2-yl]acetic acid?
The IUPAC name of 2-[(2S)-4-(carboxymethyl)-1-[2-[[4-[(diaminomethylideneamino)methyl]benzoyl]-methylamino]acetyl]-3-oxopiperazin-2-yl]acetic acid (CID 54031954) is 2-[(2S)-4-(carboxymethyl)-1-[2-[[4-[(diaminomethylideneamino)methyl]benzoyl]-methylamino]acetyl]-3-oxopiperazin-2-yl]acetic acid.
What is the SMILES notation for 2-[(2S)-4-(carboxymethyl)-1-[2-[[4-[(diaminomethylideneamino)methyl]benzoyl]-methylamino]acetyl]-3-oxopiperazin-2-yl]acetic acid?
The canonical SMILES for 2-[(2S)-4-(carboxymethyl)-1-[2-[[4-[(diaminomethylideneamino)methyl]benzoyl]-methylamino]acetyl]-3-oxopiperazin-2-yl]acetic acid is CN(CC(=O)N1CCN(CC(=O)O)C(=O)[C@@H]1CC(=O)O)C(=O)c1ccc(CN=C(N)N)cc1.
What is the InChIKey of 2-[(2S)-4-(carboxymethyl)-1-[2-[[4-[(diaminomethylideneamino)methyl]benzoyl]-methylamino]acetyl]-3-oxopiperazin-2-yl]acetic acid?
The InChIKey is LGFRBHNAPFBMIT-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H26N6O7/c1-24(18(32)13-4-2-12(3-5-13)9-23-20(21)22)10-15(27)26-7-6-25(11-17(30)31)19(33)14(26)8-16(28)29/h2-5,14H,6-11H2,1H3,(H,28,29)(H,30,31)(H4,21,22,23)/t14-/m0/s1.
What are the key properties of 2-[(2S)-4-(carboxymethyl)-1-[2-[[4-[(diaminomethylideneamino)methyl]benzoyl]-methylamino]acetyl]-3-oxopiperazin-2-yl]acetic acid?
2-[(2S)-4-(carboxymethyl)-1-[2-[[4-[(diaminomethylideneamino)methyl]benzoyl]-methylamino]acetyl]-3-oxopiperazin-2-yl]acetic acid has a molecular weight of 462.46 g/mol, XLogP of -1.87, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-4-(carboxymethyl)-1-[2-[[4-[(diaminomethylideneamino)methyl]benzoyl]-methylamino]acetyl]-3-oxopiperazin-2-yl]acetic acid is sourced from PubChem (CID 54031954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).