3-[[(2S)-2,3-dihydroxypropyl]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

C34H40N6O6 — CID 18657966

IUPAC3-[[(2S)-2,3-dihydroxypropyl]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](O)CO)CCc4ccccc43)ccc2o1
InChIInChI=1S/C34H40N6O6/c1-34(2,36-18-23(42)20-41)17-30(43)37-26-14-13-22-8-4-7-11-28(22)40(32(26)44)19-21-12-15-29-27(16-21)38-31(46-29)24-9-5-6-10-25(24)39-33(45)35-3/h4-12,15-16,23,26,36,41-42H,13-14,17-20H2,1-3H3,(H,37,43)(H2,35,39,45)/t23-,26+/m0/s1
InChIKeyUPSHPXYPNIPJEC-JYFHCDHNSA-N
MW628.73 g/mol
LogP3.32
Rot. Bonds11

About 3-[[(2S)-2,3-dihydroxypropyl]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-[[(2S)-2,3-dihydroxypropyl]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 18657966) has the molecular formula C34H40N6O6 and a molecular weight of 628.73 g/mol. Its IUPAC name is 3-[[(2S)-2,3-dihydroxypropyl]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-[[(2S)-2,3-dihydroxypropyl]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 CID18657966
Molecular FormulaC34H40N6O6
Molecular Weight628.73 g/mol
Exact Mass628.30
IUPAC Name3-[[(2S)-2,3-dihydroxypropyl]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](O)CO)CCc4ccccc43)ccc2o1
InChIInChI=1S/C34H40N6O6/c1-34(2,36-18-23(42)20-41)17-30(43)37-26-14-13-22-8-4-7-11-28(22)40(32(26)44)19-21-12-15-29-27(16-21)38-31(46-29)24-9-5-6-10-25(24)39-33(45)35-3/h4-12,15-16,23,26,36,41-42H,13-14,17-20H2,1-3H3,(H,37,43)(H2,35,39,45)/t23-,26+/m0/s1
InChIKeyUPSHPXYPNIPJEC-JYFHCDHNSA-N
XLogP3.32
TPSA169.06 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.73
LogP ≤ 53.32
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Analyze 3-[[(2S)-2,3-dihydroxypropyl]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

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Frequently Asked Questions

What is the IUPAC name of 3-[[(2S)-2,3-dihydroxypropyl]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-[[(2S)-2,3-dihydroxypropyl]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 18657966) is 3-[[(2S)-2,3-dihydroxypropyl]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-[[(2S)-2,3-dihydroxypropyl]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-[[(2S)-2,3-dihydroxypropyl]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](O)CO)CCc4ccccc43)ccc2o1.
What is the InChIKey of 3-[[(2S)-2,3-dihydroxypropyl]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 UPSHPXYPNIPJEC-JYFHCDHNSA-N. The full InChI is InChI=1S/C34H40N6O6/c1-34(2,36-18-23(42)20-41)17-30(43)37-26-14-13-22-8-4-7-11-28(22)40(32(26)44)19-21-12-15-29-27(16-21)38-31(46-29)24-9-5-6-10-25(24)39-33(45)35-3/h4-12,15-16,23,26,36,41-42H,13-14,17-20H2,1-3H3,(H,37,43)(H2,35,39,45)/t23-,26+/m0/s1.
What are the key properties of 3-[[(2S)-2,3-dihydroxypropyl]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-[[(2S)-2,3-dihydroxypropyl]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 628.73 g/mol, XLogP of 3.32, 11 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2S)-2,3-dihydroxypropyl]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 18657966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).