(2S)-2-[[4-[[3-(N-iminocarbamimidoyl)carbazol-9-yl]methyl]benzoyl]amino]-4-oxobutanoic acid

C25H21N5O4 — CID 142938369

IUPAC(2S)-2-[[4-[[3-(N-iminocarbamimidoyl)carbazol-9-yl]methyl]benzoyl]amino]-4-oxobutanoic acid
SMILES[H]/N=C(\N=N\[H])c1ccc2c(c1)c1ccccc1n2Cc1ccc(C(=O)N[C@@H](CC=O)C(=O)O)cc1
InChIInChI=1S/C25H21N5O4/c26-23(29-27)17-9-10-22-19(13-17)18-3-1-2-4-21(18)30(22)14-15-5-7-16(8-6-15)24(32)28-20(11-12-31)25(33)34/h1-10,12-13,20,26-27H,11,14H2,(H,28,32)(H,33,34)/b26-23-,29-27+/t20-/m0/s1
InChIKeyOXPIXTMRJYZOBP-ZSLMXZDESA-N
MW455.47 g/mol
LogP3.97
Rot. Bonds8

About (2S)-2-[[4-[[3-(N-iminocarbamimidoyl)carbazol-9-yl]methyl]benzoyl]amino]-4-oxobutanoic acid

(2S)-2-[[4-[[3-(N-iminocarbamimidoyl)carbazol-9-yl]methyl]benzoyl]amino]-4-oxobutanoic acid (PubChem CID 142938369) has the molecular formula C25H21N5O4 and a molecular weight of 455.47 g/mol. Its IUPAC name is (2S)-2-[[4-[[3-(N-iminocarbamimidoyl)carbazol-9-yl]methyl]benzoyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[4-[[3-(N-iminocarbamimidoyl)carbazol-9-yl]methyl]benzoyl]amino]-4-oxobutanoic acid
PubChem CID142938369
Molecular FormulaC25H21N5O4
Molecular Weight455.47 g/mol
Exact Mass455.16
IUPAC Name(2S)-2-[[4-[[3-(N-iminocarbamimidoyl)carbazol-9-yl]methyl]benzoyl]amino]-4-oxobutanoic acid
SMILES[H]/N=C(\N=N\[H])c1ccc2c(c1)c1ccccc1n2Cc1ccc(C(=O)N[C@@H](CC=O)C(=O)O)cc1
InChIInChI=1S/C25H21N5O4/c26-23(29-27)17-9-10-22-19(13-17)18-3-1-2-4-21(18)30(22)14-15-5-7-16(8-6-15)24(32)28-20(11-12-31)25(33)34/h1-10,12-13,20,26-27H,11,14H2,(H,28,32)(H,33,34)/b26-23-,29-27+/t20-/m0/s1
InChIKeyOXPIXTMRJYZOBP-ZSLMXZDESA-N
XLogP3.97
TPSA148.46 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.47
LogP ≤ 53.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[[4-[[3-(N-iminocarbamimidoyl)carbazol-9-yl]methyl]benzoyl]amino]-4-oxobutanoic acid;methanol
CID 142938368
9-benzyl-N-iminocarbazole-3-carboximidamide
CID 142911388
9-[(4-cyanophenyl)methyl]-N-iminocarbazole-3-carboximidamide
CID 142938444
9-[[4-(4-ethoxyphenyl)phenyl]methyl]-N-iminocarbazole-3-carboximidamide
CID 163863733
9-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-iminocarbazole-3-carboximidamide
CID 142223631
N-imino-9-(naphthalen-1-ylmethyl)carbazole-3-carboximidamide
CID 142223642
N-hydrazinylidene-9-[[4-(1-hydroxyethenyl)phenyl]methyl]carbazole-3-carboximidamide
CID 142938962
2-benzamido-4-oxobutanoic acid
CID 19361902
N-[(E)-benzylideneamino]-4-(carbazol-9-ylmethyl)benzamide
CID 177459672
9-[(3-chlorophenyl)methyl]carbazole-3-carboximidamide
CID 142911101
N-iminoethanimidamide;9-[(4-methylphenyl)methyl]carbazole
CID 143165525
2-[(3,4-dichlorobenzoyl)amino]-4-oxobutanoic acid
CID 152540759

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[[3-(N-iminocarbamimidoyl)carbazol-9-yl]methyl]benzoyl]amino]-4-oxobutanoic acid?
The IUPAC name of (2S)-2-[[4-[[3-(N-iminocarbamimidoyl)carbazol-9-yl]methyl]benzoyl]amino]-4-oxobutanoic acid (CID 142938369) is (2S)-2-[[4-[[3-(N-iminocarbamimidoyl)carbazol-9-yl]methyl]benzoyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for (2S)-2-[[4-[[3-(N-iminocarbamimidoyl)carbazol-9-yl]methyl]benzoyl]amino]-4-oxobutanoic acid?
The canonical SMILES for (2S)-2-[[4-[[3-(N-iminocarbamimidoyl)carbazol-9-yl]methyl]benzoyl]amino]-4-oxobutanoic acid is [H]/N=C(\N=N\[H])c1ccc2c(c1)c1ccccc1n2Cc1ccc(C(=O)N[C@@H](CC=O)C(=O)O)cc1.
What is the InChIKey of (2S)-2-[[4-[[3-(N-iminocarbamimidoyl)carbazol-9-yl]methyl]benzoyl]amino]-4-oxobutanoic acid?
The InChIKey is OXPIXTMRJYZOBP-ZSLMXZDESA-N. The full InChI is InChI=1S/C25H21N5O4/c26-23(29-27)17-9-10-22-19(13-17)18-3-1-2-4-21(18)30(22)14-15-5-7-16(8-6-15)24(32)28-20(11-12-31)25(33)34/h1-10,12-13,20,26-27H,11,14H2,(H,28,32)(H,33,34)/b26-23-,29-27+/t20-/m0/s1.
What are the key properties of (2S)-2-[[4-[[3-(N-iminocarbamimidoyl)carbazol-9-yl]methyl]benzoyl]amino]-4-oxobutanoic acid?
(2S)-2-[[4-[[3-(N-iminocarbamimidoyl)carbazol-9-yl]methyl]benzoyl]amino]-4-oxobutanoic acid has a molecular weight of 455.47 g/mol, XLogP of 3.97, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-[[3-(N-iminocarbamimidoyl)carbazol-9-yl]methyl]benzoyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 142938369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).