3-[[(2R)-2-hydroxypropyl]amino]-3-methyl-N-[(3R)-1-[[2-[2-(methylcarbamoylamino)phenyl]-1,3-benzoxazol-5-yl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]butanamide

C34H40N6O5 — CID 22883248

IUPAC3-[[(2R)-2-hydroxypropyl]amino]-3-methyl-N-[(3R)-1-[[2-[2-(methylcarbamoylamino)phenyl]-1,3-benzoxazol-5-yl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]butanamide
SMILESCNC(=O)Nc1ccccc1-c1nc2cc(CN3C(=O)[C@H](NC(=O)CC(C)(C)NC[C@@H](C)O)CCc4ccccc43)ccc2o1
InChIInChI=1S/C34H40N6O5/c1-21(41)19-36-34(2,3)18-30(42)37-26-15-14-23-9-5-8-12-28(23)40(32(26)43)20-22-13-16-29-27(17-22)38-31(45-29)24-10-6-7-11-25(24)39-33(44)35-4/h5-13,16-17,21,26,36,41H,14-15,18-20H2,1-4H3,(H,37,42)(H2,35,39,44)/t21-,26-/m1/s1
InChIKeyOJYJGYWDCGWZPE-QFQXNSOFSA-N
MW612.73 g/mol
LogP4.35
Rot. Bonds10

About 3-[[(2R)-2-hydroxypropyl]amino]-3-methyl-N-[(3R)-1-[[2-[2-(methylcarbamoylamino)phenyl]-1,3-benzoxazol-5-yl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]butanamide

3-[[(2R)-2-hydroxypropyl]amino]-3-methyl-N-[(3R)-1-[[2-[2-(methylcarbamoylamino)phenyl]-1,3-benzoxazol-5-yl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]butanamide (PubChem CID 22883248) has the molecular formula C34H40N6O5 and a molecular weight of 612.73 g/mol. Its IUPAC name is 3-[[(2R)-2-hydroxypropyl]amino]-3-methyl-N-[(3R)-1-[[2-[2-(methylcarbamoylamino)phenyl]-1,3-benzoxazol-5-yl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]butanamide.

Molecular Properties

Compound Name3-[[(2R)-2-hydroxypropyl]amino]-3-methyl-N-[(3R)-1-[[2-[2-(methylcarbamoylamino)phenyl]-1,3-benzoxazol-5-yl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]butanamide
PubChem CID22883248
Molecular FormulaC34H40N6O5
Molecular Weight612.73 g/mol
Exact Mass612.31
IUPAC Name3-[[(2R)-2-hydroxypropyl]amino]-3-methyl-N-[(3R)-1-[[2-[2-(methylcarbamoylamino)phenyl]-1,3-benzoxazol-5-yl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]butanamide
SMILESCNC(=O)Nc1ccccc1-c1nc2cc(CN3C(=O)[C@H](NC(=O)CC(C)(C)NC[C@@H](C)O)CCc4ccccc43)ccc2o1
InChIInChI=1S/C34H40N6O5/c1-21(41)19-36-34(2,3)18-30(42)37-26-15-14-23-9-5-8-12-28(23)40(32(26)43)20-22-13-16-29-27(17-22)38-31(45-29)24-10-6-7-11-25(24)39-33(44)35-4/h5-13,16-17,21,26,36,41H,14-15,18-20H2,1-4H3,(H,37,42)(H2,35,39,44)/t21-,26-/m1/s1
InChIKeyOJYJGYWDCGWZPE-QFQXNSOFSA-N
XLogP4.35
TPSA148.83 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500612.73
LogP ≤ 54.35
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze 3-[[(2R)-2-hydroxypropyl]amino]-3-methyl-N-[(3R)-1-[[2-[2-(methylcarbamoylamino)phenyl]-1,3-benzoxazol-5-yl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]butanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[[(2R)-2-hydroxypropyl]amino]-3-methyl-N-[(3R)-1-[[2-[2-(methylcarbamoylamino)phenyl]-1,3-benzoxazol-5-yl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]butanamide?
The IUPAC name of 3-[[(2R)-2-hydroxypropyl]amino]-3-methyl-N-[(3R)-1-[[2-[2-(methylcarbamoylamino)phenyl]-1,3-benzoxazol-5-yl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]butanamide (CID 22883248) is 3-[[(2R)-2-hydroxypropyl]amino]-3-methyl-N-[(3R)-1-[[2-[2-(methylcarbamoylamino)phenyl]-1,3-benzoxazol-5-yl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]butanamide.
What is the SMILES notation for 3-[[(2R)-2-hydroxypropyl]amino]-3-methyl-N-[(3R)-1-[[2-[2-(methylcarbamoylamino)phenyl]-1,3-benzoxazol-5-yl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]butanamide?
The canonical SMILES for 3-[[(2R)-2-hydroxypropyl]amino]-3-methyl-N-[(3R)-1-[[2-[2-(methylcarbamoylamino)phenyl]-1,3-benzoxazol-5-yl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]butanamide is CNC(=O)Nc1ccccc1-c1nc2cc(CN3C(=O)[C@H](NC(=O)CC(C)(C)NC[C@@H](C)O)CCc4ccccc43)ccc2o1.
What is the InChIKey of 3-[[(2R)-2-hydroxypropyl]amino]-3-methyl-N-[(3R)-1-[[2-[2-(methylcarbamoylamino)phenyl]-1,3-benzoxazol-5-yl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]butanamide?
The InChIKey is OJYJGYWDCGWZPE-QFQXNSOFSA-N. The full InChI is InChI=1S/C34H40N6O5/c1-21(41)19-36-34(2,3)18-30(42)37-26-15-14-23-9-5-8-12-28(23)40(32(26)43)20-22-13-16-29-27(17-22)38-31(45-29)24-10-6-7-11-25(24)39-33(44)35-4/h5-13,16-17,21,26,36,41H,14-15,18-20H2,1-4H3,(H,37,42)(H2,35,39,44)/t21-,26-/m1/s1.
What are the key properties of 3-[[(2R)-2-hydroxypropyl]amino]-3-methyl-N-[(3R)-1-[[2-[2-(methylcarbamoylamino)phenyl]-1,3-benzoxazol-5-yl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]butanamide?
3-[[(2R)-2-hydroxypropyl]amino]-3-methyl-N-[(3R)-1-[[2-[2-(methylcarbamoylamino)phenyl]-1,3-benzoxazol-5-yl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]butanamide has a molecular weight of 612.73 g/mol, XLogP of 4.35, 10 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2R)-2-hydroxypropyl]amino]-3-methyl-N-[(3R)-1-[[2-[2-(methylcarbamoylamino)phenyl]-1,3-benzoxazol-5-yl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]butanamide is sourced from PubChem (CID 22883248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).