methyl (2S)-6-[(4-aminobenzoyl)amino]-2-carbazol-9-ylhexanoate

C26H27N3O3 — CID 67993117

IUPACmethyl (2S)-6-[(4-aminobenzoyl)amino]-2-carbazol-9-ylhexanoate
SMILESCOC(=O)[C@H](CCCCNC(=O)c1ccc(N)cc1)n1c2ccccc2c2ccccc21
InChIInChI=1S/C26H27N3O3/c1-32-26(31)24(12-6-7-17-28-25(30)18-13-15-19(27)16-14-18)29-22-10-4-2-8-20(22)21-9-3-5-11-23(21)29/h2-5,8-11,13-16,24H,6-7,12,17,27H2,1H3,(H,28,30)/t24-/m0/s1
InChIKeyMRXZSYGWLOCWKB-DEOSSOPVSA-N
MW429.52 g/mol
LogP4.69
Rot. Bonds8

About methyl (2S)-6-[(4-aminobenzoyl)amino]-2-carbazol-9-ylhexanoate

methyl (2S)-6-[(4-aminobenzoyl)amino]-2-carbazol-9-ylhexanoate (PubChem CID 67993117) has the molecular formula C26H27N3O3 and a molecular weight of 429.52 g/mol. Its IUPAC name is methyl (2S)-6-[(4-aminobenzoyl)amino]-2-carbazol-9-ylhexanoate.

Molecular Properties

Compound Namemethyl (2S)-6-[(4-aminobenzoyl)amino]-2-carbazol-9-ylhexanoate
PubChem CID67993117
Molecular FormulaC26H27N3O3
Molecular Weight429.52 g/mol
Exact Mass429.21
IUPAC Namemethyl (2S)-6-[(4-aminobenzoyl)amino]-2-carbazol-9-ylhexanoate
SMILESCOC(=O)[C@H](CCCCNC(=O)c1ccc(N)cc1)n1c2ccccc2c2ccccc21
InChIInChI=1S/C26H27N3O3/c1-32-26(31)24(12-6-7-17-28-25(30)18-13-15-19(27)16-14-18)29-22-10-4-2-8-20(22)21-9-3-5-11-23(21)29/h2-5,8-11,13-16,24H,6-7,12,17,27H2,1H3,(H,28,30)/t24-/m0/s1
InChIKeyMRXZSYGWLOCWKB-DEOSSOPVSA-N
XLogP4.69
TPSA86.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.52
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-amino-N-(6-methylheptyl)benzamide
CID 22753103
(2S)-2-amino-6-[(4-aminobenzoyl)amino]hexanoic acid
CID 70353770
4-amino-N-(3-phenylpropyl)benzamide
CID 10658614
(2,3,4,5,6-pentafluorophenyl) (2S)-2,6-di(carbazol-9-yl)hexanoate
CID 15462158
4-amino-N-[5-(4-aminophenoxy)pentyl]benzamide
CID 3026991
9-propan-2-yl-N-propylcarbazole-3-carboxamide
CID 69163395
methyl (2S)-2,6-bis[[(2S)-2,6-dibenzamidohexanoyl]amino]hexanoate
CID 11061840
4-amino-N-(3-methylsulfanylpropyl)benzamide
CID 63981762
4-(4-aminophenyl)-N-(2-methoxyethyl)benzamide
CID 91665664
N-[(5S)-5,6-diamino-6-oxohexyl]benzamide;ethane;methoxyethane
CID 90715248
4-amino-N-[4-(2-aminopropan-2-yl)tetradecyl]benzamide
CID 20976511
6-benzamidohexan-2-yl benzoate
CID 67531968

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-6-[(4-aminobenzoyl)amino]-2-carbazol-9-ylhexanoate?
The IUPAC name of methyl (2S)-6-[(4-aminobenzoyl)amino]-2-carbazol-9-ylhexanoate (CID 67993117) is methyl (2S)-6-[(4-aminobenzoyl)amino]-2-carbazol-9-ylhexanoate.
What is the SMILES notation for methyl (2S)-6-[(4-aminobenzoyl)amino]-2-carbazol-9-ylhexanoate?
The canonical SMILES for methyl (2S)-6-[(4-aminobenzoyl)amino]-2-carbazol-9-ylhexanoate is COC(=O)[C@H](CCCCNC(=O)c1ccc(N)cc1)n1c2ccccc2c2ccccc21.
What is the InChIKey of methyl (2S)-6-[(4-aminobenzoyl)amino]-2-carbazol-9-ylhexanoate?
The InChIKey is MRXZSYGWLOCWKB-DEOSSOPVSA-N. The full InChI is InChI=1S/C26H27N3O3/c1-32-26(31)24(12-6-7-17-28-25(30)18-13-15-19(27)16-14-18)29-22-10-4-2-8-20(22)21-9-3-5-11-23(21)29/h2-5,8-11,13-16,24H,6-7,12,17,27H2,1H3,(H,28,30)/t24-/m0/s1.
What are the key properties of methyl (2S)-6-[(4-aminobenzoyl)amino]-2-carbazol-9-ylhexanoate?
methyl (2S)-6-[(4-aminobenzoyl)amino]-2-carbazol-9-ylhexanoate has a molecular weight of 429.52 g/mol, XLogP of 4.69, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-6-[(4-aminobenzoyl)amino]-2-carbazol-9-ylhexanoate is sourced from PubChem (CID 67993117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).