(2S)-2,6-diamino-N-[[4-(5,6-dimethyl-1H-benzimidazol-2-yl)phenyl]methyl]hexanamide

C22H29N5O — CID 167774989

IUPAC(2S)-2,6-diamino-N-[[4-(5,6-dimethyl-1H-benzimidazol-2-yl)phenyl]methyl]hexanamide
SMILESCc1cc2nc(-c3ccc(CNC(=O)[C@@H](N)CCCCN)cc3)[nH]c2cc1C
InChIInChI=1S/C22H29N5O/c1-14-11-19-20(12-15(14)2)27-21(26-19)17-8-6-16(7-9-17)13-25-22(28)18(24)5-3-4-10-23/h6-9,11-12,18H,3-5,10,13,23-24H2,1-2H3,(H,25,28)(H,26,27)/t18-/m0/s1
InChIKeyKSZJWESHXNIQNC-SFHVURJKSA-N
MW379.51 g/mol
LogP2.92
Rot. Bonds8

About (2S)-2,6-diamino-N-[[4-(5,6-dimethyl-1H-benzimidazol-2-yl)phenyl]methyl]hexanamide

(2S)-2,6-diamino-N-[[4-(5,6-dimethyl-1H-benzimidazol-2-yl)phenyl]methyl]hexanamide (PubChem CID 167774989) has the molecular formula C22H29N5O and a molecular weight of 379.51 g/mol. Its IUPAC name is (2S)-2,6-diamino-N-[[4-(5,6-dimethyl-1H-benzimidazol-2-yl)phenyl]methyl]hexanamide.

Molecular Properties

Compound Name(2S)-2,6-diamino-N-[[4-(5,6-dimethyl-1H-benzimidazol-2-yl)phenyl]methyl]hexanamide
PubChem CID167774989
Molecular FormulaC22H29N5O
Molecular Weight379.51 g/mol
Exact Mass379.24
IUPAC Name(2S)-2,6-diamino-N-[[4-(5,6-dimethyl-1H-benzimidazol-2-yl)phenyl]methyl]hexanamide
SMILESCc1cc2nc(-c3ccc(CNC(=O)[C@@H](N)CCCCN)cc3)[nH]c2cc1C
InChIInChI=1S/C22H29N5O/c1-14-11-19-20(12-15(14)2)27-21(26-19)17-8-6-16(7-9-17)13-25-22(28)18(24)5-3-4-10-23/h6-9,11-12,18H,3-5,10,13,23-24H2,1-2H3,(H,25,28)(H,26,27)/t18-/m0/s1
InChIKeyKSZJWESHXNIQNC-SFHVURJKSA-N
XLogP2.92
TPSA109.82 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.51
LogP ≤ 52.92
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

2-amino-N-[[4-(1H-benzimidazol-2-yl)phenyl]methyl]-4-methylsulfonylbutanamide;hydrochloride
CID 119957205
4-(5,6-dimethyl-1H-benzimidazol-2-yl)aniline
CID 14641349
2,6-diamino-N-[(6-chloro-3-pyridinyl)methyl]hexanamide
CID 90860772
(7R)-N-[[4-(5,6-dimethyl-1H-benzimidazol-2-yl)phenyl]methyl]-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine-7-carboxamide
CID 97325931
2,6-diamino-N-[10-(2,6-diaminohexanoylamino)decyl]hexanamide
CID 4011235
(2S)-2,6-diamino-N-[2-[[(2S)-2,6-diaminohexanoyl]amino]ethyl]hexanamide
CID 57079658
N-[2-(2,6-diaminohexanoylamino)ethyl]-4-[10,15,20-tris[4-[2-(2,6-diaminohexanoylamino)ethylcarbamoyl]phenyl]-21,23-dihydroporphyrin-5-yl]benzamide
CID 177424993
(2S)-2-amino-N-[(4-hydroxyphenyl)methyl]hexanamide
CID 67015275
4-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-methylphenol
CID 136751417
2-[4-(5,6-dimethoxy-1H-benzimidazol-2-yl)phenyl]-5,6-dimethyl-1H-benzimidazole
CID 153404282
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 2-(4-methylphenyl)-3H-benzimidazole-5-carboxylate
CID 23915823
5,6-dimethyl-2-[4-(1,2,2-triphenylethenyl)phenyl]-1H-benzimidazole
CID 139202619

Frequently Asked Questions

What is the IUPAC name of (2S)-2,6-diamino-N-[[4-(5,6-dimethyl-1H-benzimidazol-2-yl)phenyl]methyl]hexanamide?
The IUPAC name of (2S)-2,6-diamino-N-[[4-(5,6-dimethyl-1H-benzimidazol-2-yl)phenyl]methyl]hexanamide (CID 167774989) is (2S)-2,6-diamino-N-[[4-(5,6-dimethyl-1H-benzimidazol-2-yl)phenyl]methyl]hexanamide.
What is the SMILES notation for (2S)-2,6-diamino-N-[[4-(5,6-dimethyl-1H-benzimidazol-2-yl)phenyl]methyl]hexanamide?
The canonical SMILES for (2S)-2,6-diamino-N-[[4-(5,6-dimethyl-1H-benzimidazol-2-yl)phenyl]methyl]hexanamide is Cc1cc2nc(-c3ccc(CNC(=O)[C@@H](N)CCCCN)cc3)[nH]c2cc1C.
What is the InChIKey of (2S)-2,6-diamino-N-[[4-(5,6-dimethyl-1H-benzimidazol-2-yl)phenyl]methyl]hexanamide?
The InChIKey is KSZJWESHXNIQNC-SFHVURJKSA-N. The full InChI is InChI=1S/C22H29N5O/c1-14-11-19-20(12-15(14)2)27-21(26-19)17-8-6-16(7-9-17)13-25-22(28)18(24)5-3-4-10-23/h6-9,11-12,18H,3-5,10,13,23-24H2,1-2H3,(H,25,28)(H,26,27)/t18-/m0/s1.
What are the key properties of (2S)-2,6-diamino-N-[[4-(5,6-dimethyl-1H-benzimidazol-2-yl)phenyl]methyl]hexanamide?
(2S)-2,6-diamino-N-[[4-(5,6-dimethyl-1H-benzimidazol-2-yl)phenyl]methyl]hexanamide has a molecular weight of 379.51 g/mol, XLogP of 2.92, 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-(5,6-dimethyl-1H-benzimidazol-2-yl)phenyl]methyl]hexanamide is sourced from PubChem (CID 167774989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).