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

C33H36N8O5 — CID 22883250

IUPAC3-[[(2S)-2,3-dihydroxypropyl]amino]-3-methyl-N-[(3R)-2-oxo-1-[[2-[2-(2H-tetrazol-5-yl)phenyl]-1,3-benzoxazol-5-yl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]butanamide
SMILESCC(C)(CC(=O)N[C@@H]1CCc2ccccc2N(Cc2ccc3oc(-c4ccccc4-c4nn[nH]n4)nc3c2)C1=O)NC[C@H](O)CO
InChIInChI=1S/C33H36N8O5/c1-33(2,34-17-22(43)19-42)16-29(44)35-25-13-12-21-7-3-6-10-27(21)41(32(25)45)18-20-11-14-28-26(15-20)36-31(46-28)24-9-5-4-8-23(24)30-37-39-40-38-30/h3-11,14-15,22,25,34,42-43H,12-13,16-19H2,1-2H3,(H,35,44)(H,37,38,39,40)/t22-,25+/m0/s1
InChIKeyGZDFPERVAUXBCQ-WIOPSUGQSA-N
MW624.70 g/mol
LogP2.75
Rot. Bonds11

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

3-[[(2S)-2,3-dihydroxypropyl]amino]-3-methyl-N-[(3R)-2-oxo-1-[[2-[2-(2H-tetrazol-5-yl)phenyl]-1,3-benzoxazol-5-yl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]butanamide (PubChem CID 22883250) has the molecular formula C33H36N8O5 and a molecular weight of 624.70 g/mol. Its IUPAC name is 3-[[(2S)-2,3-dihydroxypropyl]amino]-3-methyl-N-[(3R)-2-oxo-1-[[2-[2-(2H-tetrazol-5-yl)phenyl]-1,3-benzoxazol-5-yl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]butanamide.

Molecular Properties

Compound Name3-[[(2S)-2,3-dihydroxypropyl]amino]-3-methyl-N-[(3R)-2-oxo-1-[[2-[2-(2H-tetrazol-5-yl)phenyl]-1,3-benzoxazol-5-yl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]butanamide
PubChem CID22883250
Molecular FormulaC33H36N8O5
Molecular Weight624.70 g/mol
Exact Mass624.28
IUPAC Name3-[[(2S)-2,3-dihydroxypropyl]amino]-3-methyl-N-[(3R)-2-oxo-1-[[2-[2-(2H-tetrazol-5-yl)phenyl]-1,3-benzoxazol-5-yl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]butanamide
SMILESCC(C)(CC(=O)N[C@@H]1CCc2ccccc2N(Cc2ccc3oc(-c4ccccc4-c4nn[nH]n4)nc3c2)C1=O)NC[C@H](O)CO
InChIInChI=1S/C33H36N8O5/c1-33(2,34-17-22(43)19-42)16-29(44)35-25-13-12-21-7-3-6-10-27(21)41(32(25)45)18-20-11-14-28-26(15-20)36-31(46-28)24-9-5-4-8-23(24)30-37-39-40-38-30/h3-11,14-15,22,25,34,42-43H,12-13,16-19H2,1-2H3,(H,35,44)(H,37,38,39,40)/t22-,25+/m0/s1
InChIKeyGZDFPERVAUXBCQ-WIOPSUGQSA-N
XLogP2.75
TPSA182.39 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500624.70
LogP ≤ 52.75
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Analyze 3-[[(2S)-2,3-dihydroxypropyl]amino]-3-methyl-N-[(3R)-2-oxo-1-[[2-[2-(2H-tetrazol-5-yl)phenyl]-1,3-benzoxazol-5-yl]methyl]-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)-2-oxo-1-[[2-[2-(2H-tetrazol-5-yl)phenyl]-1,3-benzoxazol-5-yl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]butanamide?
The IUPAC name of 3-[[(2S)-2,3-dihydroxypropyl]amino]-3-methyl-N-[(3R)-2-oxo-1-[[2-[2-(2H-tetrazol-5-yl)phenyl]-1,3-benzoxazol-5-yl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]butanamide (CID 22883250) is 3-[[(2S)-2,3-dihydroxypropyl]amino]-3-methyl-N-[(3R)-2-oxo-1-[[2-[2-(2H-tetrazol-5-yl)phenyl]-1,3-benzoxazol-5-yl]methyl]-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)-2-oxo-1-[[2-[2-(2H-tetrazol-5-yl)phenyl]-1,3-benzoxazol-5-yl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]butanamide?
The canonical SMILES for 3-[[(2S)-2,3-dihydroxypropyl]amino]-3-methyl-N-[(3R)-2-oxo-1-[[2-[2-(2H-tetrazol-5-yl)phenyl]-1,3-benzoxazol-5-yl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]butanamide is CC(C)(CC(=O)N[C@@H]1CCc2ccccc2N(Cc2ccc3oc(-c4ccccc4-c4nn[nH]n4)nc3c2)C1=O)NC[C@H](O)CO.
What is the InChIKey of 3-[[(2S)-2,3-dihydroxypropyl]amino]-3-methyl-N-[(3R)-2-oxo-1-[[2-[2-(2H-tetrazol-5-yl)phenyl]-1,3-benzoxazol-5-yl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]butanamide?
The InChIKey is GZDFPERVAUXBCQ-WIOPSUGQSA-N. The full InChI is InChI=1S/C33H36N8O5/c1-33(2,34-17-22(43)19-42)16-29(44)35-25-13-12-21-7-3-6-10-27(21)41(32(25)45)18-20-11-14-28-26(15-20)36-31(46-28)24-9-5-4-8-23(24)30-37-39-40-38-30/h3-11,14-15,22,25,34,42-43H,12-13,16-19H2,1-2H3,(H,35,44)(H,37,38,39,40)/t22-,25+/m0/s1.
What are the key properties of 3-[[(2S)-2,3-dihydroxypropyl]amino]-3-methyl-N-[(3R)-2-oxo-1-[[2-[2-(2H-tetrazol-5-yl)phenyl]-1,3-benzoxazol-5-yl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]butanamide?
3-[[(2S)-2,3-dihydroxypropyl]amino]-3-methyl-N-[(3R)-2-oxo-1-[[2-[2-(2H-tetrazol-5-yl)phenyl]-1,3-benzoxazol-5-yl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]butanamide has a molecular weight of 624.70 g/mol, XLogP of 2.75, 11 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2S)-2,3-dihydroxypropyl]amino]-3-methyl-N-[(3R)-2-oxo-1-[[2-[2-(2H-tetrazol-5-yl)phenyl]-1,3-benzoxazol-5-yl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]butanamide is sourced from PubChem (CID 22883250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).