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

C30H34N4O4 — CID 11664525

IUPAC(2S)-2-amino-N-[(4S)-2-[2-(benzylamino)-2-oxoethyl]-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(CC(=O)NCc2ccccc2)C1=O
InChIInChI=1S/C30H34N4O4/c1-19-12-24(35)13-20(2)25(19)15-26(31)29(37)33-27-14-22-10-6-7-11-23(22)17-34(30(27)38)18-28(36)32-16-21-8-4-3-5-9-21/h3-13,26-27,35H,14-18,31H2,1-2H3,(H,32,36)(H,33,37)/t26-,27-/m0/s1
InChIKeyHAQFBGNRXYPSQF-SVBPBHIXSA-N
MW514.63 g/mol
LogP2.26
Rot. Bonds8

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

(2S)-2-amino-N-[(4S)-2-[2-(benzylamino)-2-oxoethyl]-3-oxo-4,5-dihydro-1H-2-benzazepin-4-yl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide (PubChem CID 11664525) has the molecular formula C30H34N4O4 and a molecular weight of 514.63 g/mol. Its IUPAC name is (2S)-2-amino-N-[(4S)-2-[2-(benzylamino)-2-oxoethyl]-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-[2-(benzylamino)-2-oxoethyl]-3-oxo-4,5-dihydro-1H-2-benzazepin-4-yl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide
PubChem CID11664525
Molecular FormulaC30H34N4O4
Molecular Weight514.63 g/mol
Exact Mass514.26
IUPAC Name(2S)-2-amino-N-[(4S)-2-[2-(benzylamino)-2-oxoethyl]-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(CC(=O)NCc2ccccc2)C1=O
InChIInChI=1S/C30H34N4O4/c1-19-12-24(35)13-20(2)25(19)15-26(31)29(37)33-27-14-22-10-6-7-11-23(22)17-34(30(27)38)18-28(36)32-16-21-8-4-3-5-9-21/h3-13,26-27,35H,14-18,31H2,1-2H3,(H,32,36)(H,33,37)/t26-,27-/m0/s1
InChIKeyHAQFBGNRXYPSQF-SVBPBHIXSA-N
XLogP2.26
TPSA124.76 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.63
LogP ≤ 52.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (2S)-2-amino-N-[(4S)-2-[2-(benzylamino)-2-oxoethyl]-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-[2-(benzylamino)-2-oxoethyl]-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-[2-(benzylamino)-2-oxoethyl]-3-oxo-4,5-dihydro-1H-2-benzazepin-4-yl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide (CID 11664525) is (2S)-2-amino-N-[(4S)-2-[2-(benzylamino)-2-oxoethyl]-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-[2-(benzylamino)-2-oxoethyl]-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-[2-(benzylamino)-2-oxoethyl]-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(CC(=O)NCc2ccccc2)C1=O.
What is the InChIKey of (2S)-2-amino-N-[(4S)-2-[2-(benzylamino)-2-oxoethyl]-3-oxo-4,5-dihydro-1H-2-benzazepin-4-yl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide?
The InChIKey is HAQFBGNRXYPSQF-SVBPBHIXSA-N. The full InChI is InChI=1S/C30H34N4O4/c1-19-12-24(35)13-20(2)25(19)15-26(31)29(37)33-27-14-22-10-6-7-11-23(22)17-34(30(27)38)18-28(36)32-16-21-8-4-3-5-9-21/h3-13,26-27,35H,14-18,31H2,1-2H3,(H,32,36)(H,33,37)/t26-,27-/m0/s1.
What are the key properties of (2S)-2-amino-N-[(4S)-2-[2-(benzylamino)-2-oxoethyl]-3-oxo-4,5-dihydro-1H-2-benzazepin-4-yl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide?
(2S)-2-amino-N-[(4S)-2-[2-(benzylamino)-2-oxoethyl]-3-oxo-4,5-dihydro-1H-2-benzazepin-4-yl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide has a molecular weight of 514.63 g/mol, XLogP of 2.26, 8 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-[2-(benzylamino)-2-oxoethyl]-3-oxo-4,5-dihydro-1H-2-benzazepin-4-yl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide is sourced from PubChem (CID 11664525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).