(2R,3R)-4-[(5S)-7,8-dimethoxy-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2,3-dihydroxy-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide

C33H36N4O6 — CID 54583814

IUPAC(2R,3R)-4-[(5S)-7,8-dimethoxy-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2,3-dihydroxy-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide
SMILESCOc1cc2c(cc1OC)[C@H](c1ccccc1)CN(C(=O)[C@H](O)[C@@H](O)C(=O)N[C@H](C)c1ccc(-n3cccn3)cc1)CC2
InChIInChI=1S/C33H36N4O6/c1-21(22-10-12-25(13-11-22)37-16-7-15-34-37)35-32(40)30(38)31(39)33(41)36-17-14-24-18-28(42-2)29(43-3)19-26(24)27(20-36)23-8-5-4-6-9-23/h4-13,15-16,18-19,21,27,30-31,38-39H,14,17,20H2,1-3H3,(H,35,40)/t21-,27+,30-,31-/m1/s1
InChIKeyJSAOVNMPWWFGKA-ZHPCLXNJSA-N
MW584.67 g/mol
LogP3.01
Rot. Bonds9

About (2R,3R)-4-[(5S)-7,8-dimethoxy-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2,3-dihydroxy-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide

(2R,3R)-4-[(5S)-7,8-dimethoxy-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2,3-dihydroxy-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide (PubChem CID 54583814) has the molecular formula C33H36N4O6 and a molecular weight of 584.67 g/mol. Its IUPAC name is (2R,3R)-4-[(5S)-7,8-dimethoxy-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2,3-dihydroxy-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide.

Molecular Properties

Compound Name(2R,3R)-4-[(5S)-7,8-dimethoxy-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2,3-dihydroxy-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide
PubChem CID54583814
Molecular FormulaC33H36N4O6
Molecular Weight584.67 g/mol
Exact Mass584.26
IUPAC Name(2R,3R)-4-[(5S)-7,8-dimethoxy-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2,3-dihydroxy-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide
SMILESCOc1cc2c(cc1OC)[C@H](c1ccccc1)CN(C(=O)[C@H](O)[C@@H](O)C(=O)N[C@H](C)c1ccc(-n3cccn3)cc1)CC2
InChIInChI=1S/C33H36N4O6/c1-21(22-10-12-25(13-11-22)37-16-7-15-34-37)35-32(40)30(38)31(39)33(41)36-17-14-24-18-28(42-2)29(43-3)19-26(24)27(20-36)23-8-5-4-6-9-23/h4-13,15-16,18-19,21,27,30-31,38-39H,14,17,20H2,1-3H3,(H,35,40)/t21-,27+,30-,31-/m1/s1
InChIKeyJSAOVNMPWWFGKA-ZHPCLXNJSA-N
XLogP3.01
TPSA126.15 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.67
LogP ≤ 53.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (2R,3R)-4-[(5S)-7,8-dimethoxy-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2,3-dihydroxy-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3R)-4-[(5S)-7,8-dimethoxy-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2,3-dihydroxy-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide?
The IUPAC name of (2R,3R)-4-[(5S)-7,8-dimethoxy-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2,3-dihydroxy-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide (CID 54583814) is (2R,3R)-4-[(5S)-7,8-dimethoxy-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2,3-dihydroxy-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide.
What is the SMILES notation for (2R,3R)-4-[(5S)-7,8-dimethoxy-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2,3-dihydroxy-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide?
The canonical SMILES for (2R,3R)-4-[(5S)-7,8-dimethoxy-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2,3-dihydroxy-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide is COc1cc2c(cc1OC)[C@H](c1ccccc1)CN(C(=O)[C@H](O)[C@@H](O)C(=O)N[C@H](C)c1ccc(-n3cccn3)cc1)CC2.
What is the InChIKey of (2R,3R)-4-[(5S)-7,8-dimethoxy-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2,3-dihydroxy-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide?
The InChIKey is JSAOVNMPWWFGKA-ZHPCLXNJSA-N. The full InChI is InChI=1S/C33H36N4O6/c1-21(22-10-12-25(13-11-22)37-16-7-15-34-37)35-32(40)30(38)31(39)33(41)36-17-14-24-18-28(42-2)29(43-3)19-26(24)27(20-36)23-8-5-4-6-9-23/h4-13,15-16,18-19,21,27,30-31,38-39H,14,17,20H2,1-3H3,(H,35,40)/t21-,27+,30-,31-/m1/s1.
What are the key properties of (2R,3R)-4-[(5S)-7,8-dimethoxy-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2,3-dihydroxy-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide?
(2R,3R)-4-[(5S)-7,8-dimethoxy-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2,3-dihydroxy-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide has a molecular weight of 584.67 g/mol, XLogP of 3.01, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-4-[(5S)-7,8-dimethoxy-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2,3-dihydroxy-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide is sourced from PubChem (CID 54583814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).