(2S)-2-amino-N-[(4S)-2-(1H-benzimidazol-2-ylmethyl)-3-oxo-4,5-dihydro-1H-2-benzazepin-4-yl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide

C29H31N5O3 — CID 11721803

IUPAC(2S)-2-amino-N-[(4S)-2-(1H-benzimidazol-2-ylmethyl)-3-oxo-4,5-dihydro-1H-2-benzazepin-4-yl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide
SMILESCc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H]1Cc2ccccc2CN(Cc2nc3ccccc3[nH]2)C1=O
InChIInChI=1S/C29H31N5O3/c1-17-11-21(35)12-18(2)22(17)14-23(30)28(36)33-26-13-19-7-3-4-8-20(19)15-34(29(26)37)16-27-31-24-9-5-6-10-25(24)32-27/h3-12,23,26,35H,13-16,30H2,1-2H3,(H,31,32)(H,33,36)/t23-,26-/m0/s1
InChIKeyKNVMNIVKKSUNLC-OZXSUGGESA-N
MW497.60 g/mol
LogP3.03
Rot. Bonds6

About (2S)-2-amino-N-[(4S)-2-(1H-benzimidazol-2-ylmethyl)-3-oxo-4,5-dihydro-1H-2-benzazepin-4-yl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide

(2S)-2-amino-N-[(4S)-2-(1H-benzimidazol-2-ylmethyl)-3-oxo-4,5-dihydro-1H-2-benzazepin-4-yl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide (PubChem CID 11721803) has the molecular formula C29H31N5O3 and a molecular weight of 497.60 g/mol. Its IUPAC name is (2S)-2-amino-N-[(4S)-2-(1H-benzimidazol-2-ylmethyl)-3-oxo-4,5-dihydro-1H-2-benzazepin-4-yl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[(4S)-2-(1H-benzimidazol-2-ylmethyl)-3-oxo-4,5-dihydro-1H-2-benzazepin-4-yl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide
PubChem CID11721803
Molecular FormulaC29H31N5O3
Molecular Weight497.60 g/mol
Exact Mass497.24
IUPAC Name(2S)-2-amino-N-[(4S)-2-(1H-benzimidazol-2-ylmethyl)-3-oxo-4,5-dihydro-1H-2-benzazepin-4-yl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide
SMILESCc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H]1Cc2ccccc2CN(Cc2nc3ccccc3[nH]2)C1=O
InChIInChI=1S/C29H31N5O3/c1-17-11-21(35)12-18(2)22(17)14-23(30)28(36)33-26-13-19-7-3-4-8-20(19)15-34(29(26)37)16-27-31-24-9-5-6-10-25(24)32-27/h3-12,23,26,35H,13-16,30H2,1-2H3,(H,31,32)(H,33,36)/t23-,26-/m0/s1
InChIKeyKNVMNIVKKSUNLC-OZXSUGGESA-N
XLogP3.03
TPSA124.34 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.60
LogP ≤ 53.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (2S)-2-amino-N-[(4S)-2-(1H-benzimidazol-2-ylmethyl)-3-oxo-4,5-dihydro-1H-2-benzazepin-4-yl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[(4S)-2-(1H-benzimidazol-2-ylmethyl)-3-oxo-4,5-dihydro-1H-2-benzazepin-4-yl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide?
The IUPAC name of (2S)-2-amino-N-[(4S)-2-(1H-benzimidazol-2-ylmethyl)-3-oxo-4,5-dihydro-1H-2-benzazepin-4-yl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide (CID 11721803) is (2S)-2-amino-N-[(4S)-2-(1H-benzimidazol-2-ylmethyl)-3-oxo-4,5-dihydro-1H-2-benzazepin-4-yl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide.
What is the SMILES notation for (2S)-2-amino-N-[(4S)-2-(1H-benzimidazol-2-ylmethyl)-3-oxo-4,5-dihydro-1H-2-benzazepin-4-yl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide?
The canonical SMILES for (2S)-2-amino-N-[(4S)-2-(1H-benzimidazol-2-ylmethyl)-3-oxo-4,5-dihydro-1H-2-benzazepin-4-yl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide is Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H]1Cc2ccccc2CN(Cc2nc3ccccc3[nH]2)C1=O.
What is the InChIKey of (2S)-2-amino-N-[(4S)-2-(1H-benzimidazol-2-ylmethyl)-3-oxo-4,5-dihydro-1H-2-benzazepin-4-yl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide?
The InChIKey is KNVMNIVKKSUNLC-OZXSUGGESA-N. The full InChI is InChI=1S/C29H31N5O3/c1-17-11-21(35)12-18(2)22(17)14-23(30)28(36)33-26-13-19-7-3-4-8-20(19)15-34(29(26)37)16-27-31-24-9-5-6-10-25(24)32-27/h3-12,23,26,35H,13-16,30H2,1-2H3,(H,31,32)(H,33,36)/t23-,26-/m0/s1.
What are the key properties of (2S)-2-amino-N-[(4S)-2-(1H-benzimidazol-2-ylmethyl)-3-oxo-4,5-dihydro-1H-2-benzazepin-4-yl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide?
(2S)-2-amino-N-[(4S)-2-(1H-benzimidazol-2-ylmethyl)-3-oxo-4,5-dihydro-1H-2-benzazepin-4-yl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide has a molecular weight of 497.60 g/mol, XLogP of 3.03, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[(4S)-2-(1H-benzimidazol-2-ylmethyl)-3-oxo-4,5-dihydro-1H-2-benzazepin-4-yl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide is sourced from PubChem (CID 11721803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).