(2S)-2,6-diamino-N-[4-chloro-2-(1H-pyrrole-2-carbonyl)phenyl]hexanamide

C17H21ClN4O2 — CID 50897796

IUPAC(2S)-2,6-diamino-N-[4-chloro-2-(1H-pyrrole-2-carbonyl)phenyl]hexanamide
SMILESNCCCC[C@H](N)C(=O)Nc1ccc(Cl)cc1C(=O)c1ccc[nH]1
InChIInChI=1S/C17H21ClN4O2/c18-11-6-7-14(22-17(24)13(20)4-1-2-8-19)12(10-11)16(23)15-5-3-9-21-15/h3,5-7,9-10,13,21H,1-2,4,8,19-20H2,(H,22,24)/t13-/m0/s1
InChIKeyIOAXZYHXIGNIFJ-ZDUSSCGKSA-N
MW348.83 g/mol
LogP2.29
Rot. Bonds8

About (2S)-2,6-diamino-N-[4-chloro-2-(1H-pyrrole-2-carbonyl)phenyl]hexanamide

(2S)-2,6-diamino-N-[4-chloro-2-(1H-pyrrole-2-carbonyl)phenyl]hexanamide (PubChem CID 50897796) has the molecular formula C17H21ClN4O2 and a molecular weight of 348.83 g/mol. Its IUPAC name is (2S)-2,6-diamino-N-[4-chloro-2-(1H-pyrrole-2-carbonyl)phenyl]hexanamide.

Molecular Properties

Compound Name(2S)-2,6-diamino-N-[4-chloro-2-(1H-pyrrole-2-carbonyl)phenyl]hexanamide
PubChem CID50897796
Molecular FormulaC17H21ClN4O2
Molecular Weight348.83 g/mol
Exact Mass348.14
IUPAC Name(2S)-2,6-diamino-N-[4-chloro-2-(1H-pyrrole-2-carbonyl)phenyl]hexanamide
SMILESNCCCC[C@H](N)C(=O)Nc1ccc(Cl)cc1C(=O)c1ccc[nH]1
InChIInChI=1S/C17H21ClN4O2/c18-11-6-7-14(22-17(24)13(20)4-1-2-8-19)12(10-11)16(23)15-5-3-9-21-15/h3,5-7,9-10,13,21H,1-2,4,8,19-20H2,(H,22,24)/t13-/m0/s1
InChIKeyIOAXZYHXIGNIFJ-ZDUSSCGKSA-N
XLogP2.29
TPSA114.00 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.83
LogP ≤ 52.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[4-chloro-2-(1H-pyrrole-2-carbonyl)phenyl]-2-(dimethylamino)acetamide
CID 50897778
1-[4-chloro-2-(1H-pyrrole-2-carbonyl)phenyl]-3-[(3S)-1-cyclopropyl-5-oxopyrrolidin-3-yl]urea
CID 97248254
(2S)-2,6-diamino-N-(2-hydroxyphenyl)hexanamide
CID 172827982
N-[4-chloro-2-(1H-pyrrole-2-carbonyl)phenyl]-2-(triazol-1-yl)acetamide
CID 75437642
(2S)-2-amino-N-(4-chloro-2-fluorophenyl)hexanamide
CID 103830888
2-amino-N-(2-benzoyl-4-chlorophenyl)-2-fluoroacetamide
CID 23332701
N-[4-chloro-2-(1H-pyrrole-2-carbonyl)phenyl]-2-[(3R)-oxan-3-yl]acetamide
CID 99839578
1-[[4-chloro-2-(1H-pyrrole-2-carbonyl)phenyl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122088004
methyl 2-[(2-amino-5-methoxypentanoyl)amino]-4-chlorobenzoate
CID 81084917
2-amino-N-(5-chloro-2-pyrazol-1-ylphenyl)hexanamide
CID 60927429
(2R)-N-(2-benzoyl-4-chlorophenyl)-2-methylpentanamide
CID 879686
N-(4-chloro-2-iodophenyl)-1H-pyrrole-2-carboxamide
CID 103767046

Frequently Asked Questions

What is the IUPAC name of (2S)-2,6-diamino-N-[4-chloro-2-(1H-pyrrole-2-carbonyl)phenyl]hexanamide?
The IUPAC name of (2S)-2,6-diamino-N-[4-chloro-2-(1H-pyrrole-2-carbonyl)phenyl]hexanamide (CID 50897796) is (2S)-2,6-diamino-N-[4-chloro-2-(1H-pyrrole-2-carbonyl)phenyl]hexanamide.
What is the SMILES notation for (2S)-2,6-diamino-N-[4-chloro-2-(1H-pyrrole-2-carbonyl)phenyl]hexanamide?
The canonical SMILES for (2S)-2,6-diamino-N-[4-chloro-2-(1H-pyrrole-2-carbonyl)phenyl]hexanamide is NCCCC[C@H](N)C(=O)Nc1ccc(Cl)cc1C(=O)c1ccc[nH]1.
What is the InChIKey of (2S)-2,6-diamino-N-[4-chloro-2-(1H-pyrrole-2-carbonyl)phenyl]hexanamide?
The InChIKey is IOAXZYHXIGNIFJ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H21ClN4O2/c18-11-6-7-14(22-17(24)13(20)4-1-2-8-19)12(10-11)16(23)15-5-3-9-21-15/h3,5-7,9-10,13,21H,1-2,4,8,19-20H2,(H,22,24)/t13-/m0/s1.
What are the key properties of (2S)-2,6-diamino-N-[4-chloro-2-(1H-pyrrole-2-carbonyl)phenyl]hexanamide?
(2S)-2,6-diamino-N-[4-chloro-2-(1H-pyrrole-2-carbonyl)phenyl]hexanamide has a molecular weight of 348.83 g/mol, XLogP of 2.29, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2,6-diamino-N-[4-chloro-2-(1H-pyrrole-2-carbonyl)phenyl]hexanamide is sourced from PubChem (CID 50897796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).