3-amino-4-[(2S,3S)-1,4-diamino-4-(2-amino-4-carbamoylphenyl)-2,3-diethoxybutyl]benzamide

C22H32N6O4 — CID 138523911

IUPAC3-amino-4-[(2S,3S)-1,4-diamino-4-(2-amino-4-carbamoylphenyl)-2,3-diethoxybutyl]benzamide
SMILESCCO[C@@H](C(N)c1ccc(C(N)=O)cc1N)[C@@H](OCC)C(N)c1ccc(C(N)=O)cc1N
InChIInChI=1S/C22H32N6O4/c1-3-31-19(17(25)13-7-5-11(21(27)29)9-15(13)23)20(32-4-2)18(26)14-8-6-12(22(28)30)10-16(14)24/h5-10,17-20H,3-4,23-26H2,1-2H3,(H2,27,29)(H2,28,30)/t17?,18?,19-,20-/m0/s1
InChIKeyRIKCEYLNAIPOOO-GUMHCPJTSA-N
MW444.54 g/mol
LogP0.56
Rot. Bonds11

About 3-amino-4-[(2S,3S)-1,4-diamino-4-(2-amino-4-carbamoylphenyl)-2,3-diethoxybutyl]benzamide

3-amino-4-[(2S,3S)-1,4-diamino-4-(2-amino-4-carbamoylphenyl)-2,3-diethoxybutyl]benzamide (PubChem CID 138523911) has the molecular formula C22H32N6O4 and a molecular weight of 444.54 g/mol. Its IUPAC name is 3-amino-4-[(2S,3S)-1,4-diamino-4-(2-amino-4-carbamoylphenyl)-2,3-diethoxybutyl]benzamide.

Molecular Properties

Compound Name3-amino-4-[(2S,3S)-1,4-diamino-4-(2-amino-4-carbamoylphenyl)-2,3-diethoxybutyl]benzamide
PubChem CID138523911
Molecular FormulaC22H32N6O4
Molecular Weight444.54 g/mol
Exact Mass444.25
IUPAC Name3-amino-4-[(2S,3S)-1,4-diamino-4-(2-amino-4-carbamoylphenyl)-2,3-diethoxybutyl]benzamide
SMILESCCO[C@@H](C(N)c1ccc(C(N)=O)cc1N)[C@@H](OCC)C(N)c1ccc(C(N)=O)cc1N
InChIInChI=1S/C22H32N6O4/c1-3-31-19(17(25)13-7-5-11(21(27)29)9-15(13)23)20(32-4-2)18(26)14-8-6-12(22(28)30)10-16(14)24/h5-10,17-20H,3-4,23-26H2,1-2H3,(H2,27,29)(H2,28,30)/t17?,18?,19-,20-/m0/s1
InChIKeyRIKCEYLNAIPOOO-GUMHCPJTSA-N
XLogP0.56
TPSA208.72 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.54
LogP ≤ 50.56
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[(2S,3S)-1,4-diamino-4-(2-amino-4-carbamoylphenyl)-2,3-diethoxybutyl]benzamide?
The IUPAC name of 3-amino-4-[(2S,3S)-1,4-diamino-4-(2-amino-4-carbamoylphenyl)-2,3-diethoxybutyl]benzamide (CID 138523911) is 3-amino-4-[(2S,3S)-1,4-diamino-4-(2-amino-4-carbamoylphenyl)-2,3-diethoxybutyl]benzamide.
What is the SMILES notation for 3-amino-4-[(2S,3S)-1,4-diamino-4-(2-amino-4-carbamoylphenyl)-2,3-diethoxybutyl]benzamide?
The canonical SMILES for 3-amino-4-[(2S,3S)-1,4-diamino-4-(2-amino-4-carbamoylphenyl)-2,3-diethoxybutyl]benzamide is CCO[C@@H](C(N)c1ccc(C(N)=O)cc1N)[C@@H](OCC)C(N)c1ccc(C(N)=O)cc1N.
What is the InChIKey of 3-amino-4-[(2S,3S)-1,4-diamino-4-(2-amino-4-carbamoylphenyl)-2,3-diethoxybutyl]benzamide?
The InChIKey is RIKCEYLNAIPOOO-GUMHCPJTSA-N. The full InChI is InChI=1S/C22H32N6O4/c1-3-31-19(17(25)13-7-5-11(21(27)29)9-15(13)23)20(32-4-2)18(26)14-8-6-12(22(28)30)10-16(14)24/h5-10,17-20H,3-4,23-26H2,1-2H3,(H2,27,29)(H2,28,30)/t17?,18?,19-,20-/m0/s1.
What are the key properties of 3-amino-4-[(2S,3S)-1,4-diamino-4-(2-amino-4-carbamoylphenyl)-2,3-diethoxybutyl]benzamide?
3-amino-4-[(2S,3S)-1,4-diamino-4-(2-amino-4-carbamoylphenyl)-2,3-diethoxybutyl]benzamide has a molecular weight of 444.54 g/mol, XLogP of 0.56, 11 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[(2S,3S)-1,4-diamino-4-(2-amino-4-carbamoylphenyl)-2,3-diethoxybutyl]benzamide is sourced from PubChem (CID 138523911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).