5-[(1R)-2-[(Z)-1-amino-2-(methylamino)ethenyl]cyclopropyl]-1-[3-[3-[(5-ethyl-2,2-dimethyl-3,5-dihydro-1,4-benzoxazepin-4-yl)methyl]phenyl]phenyl]pyrazole-4-carboxylic acid

C36H41N5O3 — CID 129025289

IUPAC5-[(1R)-2-[(Z)-1-amino-2-(methylamino)ethenyl]cyclopropyl]-1-[3-[3-[(5-ethyl-2,2-dimethyl-3,5-dihydro-1,4-benzoxazepin-4-yl)methyl]phenyl]phenyl]pyrazole-4-carboxylic acid
SMILESCCC1c2ccccc2OC(C)(C)CN1Cc1cccc(-c2cccc(-n3ncc(C(=O)O)c3[C@@H]3CC3/C(N)=C/NC)c2)c1
InChIInChI=1S/C36H41N5O3/c1-5-32-27-14-6-7-15-33(27)44-36(2,3)22-40(32)21-23-10-8-11-24(16-23)25-12-9-13-26(17-25)41-34(30(19-39-41)35(42)43)29-18-28(29)31(37)20-38-4/h6-17,19-20,28-29,32,38H,5,18,21-22,37H2,1-4H3,(H,42,43)/b31-20-/t28?,29-,32?/m1/s1
InChIKeyQUSMRZAHDFSDQZ-UXZYMVFQSA-N
MW591.76 g/mol
LogP6.48
Rot. Bonds9

About 5-[(1R)-2-[(Z)-1-amino-2-(methylamino)ethenyl]cyclopropyl]-1-[3-[3-[(5-ethyl-2,2-dimethyl-3,5-dihydro-1,4-benzoxazepin-4-yl)methyl]phenyl]phenyl]pyrazole-4-carboxylic acid

5-[(1R)-2-[(Z)-1-amino-2-(methylamino)ethenyl]cyclopropyl]-1-[3-[3-[(5-ethyl-2,2-dimethyl-3,5-dihydro-1,4-benzoxazepin-4-yl)methyl]phenyl]phenyl]pyrazole-4-carboxylic acid (PubChem CID 129025289) has the molecular formula C36H41N5O3 and a molecular weight of 591.76 g/mol. Its IUPAC name is 5-[(1R)-2-[(Z)-1-amino-2-(methylamino)ethenyl]cyclopropyl]-1-[3-[3-[(5-ethyl-2,2-dimethyl-3,5-dihydro-1,4-benzoxazepin-4-yl)methyl]phenyl]phenyl]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name5-[(1R)-2-[(Z)-1-amino-2-(methylamino)ethenyl]cyclopropyl]-1-[3-[3-[(5-ethyl-2,2-dimethyl-3,5-dihydro-1,4-benzoxazepin-4-yl)methyl]phenyl]phenyl]pyrazole-4-carboxylic acid
PubChem CID129025289
Molecular FormulaC36H41N5O3
Molecular Weight591.76 g/mol
Exact Mass591.32
IUPAC Name5-[(1R)-2-[(Z)-1-amino-2-(methylamino)ethenyl]cyclopropyl]-1-[3-[3-[(5-ethyl-2,2-dimethyl-3,5-dihydro-1,4-benzoxazepin-4-yl)methyl]phenyl]phenyl]pyrazole-4-carboxylic acid
SMILESCCC1c2ccccc2OC(C)(C)CN1Cc1cccc(-c2cccc(-n3ncc(C(=O)O)c3[C@@H]3CC3/C(N)=C/NC)c2)c1
InChIInChI=1S/C36H41N5O3/c1-5-32-27-14-6-7-15-33(27)44-36(2,3)22-40(32)21-23-10-8-11-24(16-23)25-12-9-13-26(17-25)41-34(30(19-39-41)35(42)43)29-18-28(29)31(37)20-38-4/h6-17,19-20,28-29,32,38H,5,18,21-22,37H2,1-4H3,(H,42,43)/b31-20-/t28?,29-,32?/m1/s1
InChIKeyQUSMRZAHDFSDQZ-UXZYMVFQSA-N
XLogP6.48
TPSA105.64 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.76
LogP ≤ 56.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[(1R)-2-[(Z)-1-amino-2-(methylamino)ethenyl]cyclopropyl]-1-[3-[3-[(5-ethyl-2,2-dimethyl-3,5-dihydro-1,4-benzoxazepin-4-yl)methyl]phenyl]phenyl]pyrazole-4-carboxylic acid?
The IUPAC name of 5-[(1R)-2-[(Z)-1-amino-2-(methylamino)ethenyl]cyclopropyl]-1-[3-[3-[(5-ethyl-2,2-dimethyl-3,5-dihydro-1,4-benzoxazepin-4-yl)methyl]phenyl]phenyl]pyrazole-4-carboxylic acid (CID 129025289) is 5-[(1R)-2-[(Z)-1-amino-2-(methylamino)ethenyl]cyclopropyl]-1-[3-[3-[(5-ethyl-2,2-dimethyl-3,5-dihydro-1,4-benzoxazepin-4-yl)methyl]phenyl]phenyl]pyrazole-4-carboxylic acid.
What is the SMILES notation for 5-[(1R)-2-[(Z)-1-amino-2-(methylamino)ethenyl]cyclopropyl]-1-[3-[3-[(5-ethyl-2,2-dimethyl-3,5-dihydro-1,4-benzoxazepin-4-yl)methyl]phenyl]phenyl]pyrazole-4-carboxylic acid?
The canonical SMILES for 5-[(1R)-2-[(Z)-1-amino-2-(methylamino)ethenyl]cyclopropyl]-1-[3-[3-[(5-ethyl-2,2-dimethyl-3,5-dihydro-1,4-benzoxazepin-4-yl)methyl]phenyl]phenyl]pyrazole-4-carboxylic acid is CCC1c2ccccc2OC(C)(C)CN1Cc1cccc(-c2cccc(-n3ncc(C(=O)O)c3[C@@H]3CC3/C(N)=C/NC)c2)c1.
What is the InChIKey of 5-[(1R)-2-[(Z)-1-amino-2-(methylamino)ethenyl]cyclopropyl]-1-[3-[3-[(5-ethyl-2,2-dimethyl-3,5-dihydro-1,4-benzoxazepin-4-yl)methyl]phenyl]phenyl]pyrazole-4-carboxylic acid?
The InChIKey is QUSMRZAHDFSDQZ-UXZYMVFQSA-N. The full InChI is InChI=1S/C36H41N5O3/c1-5-32-27-14-6-7-15-33(27)44-36(2,3)22-40(32)21-23-10-8-11-24(16-23)25-12-9-13-26(17-25)41-34(30(19-39-41)35(42)43)29-18-28(29)31(37)20-38-4/h6-17,19-20,28-29,32,38H,5,18,21-22,37H2,1-4H3,(H,42,43)/b31-20-/t28?,29-,32?/m1/s1.
What are the key properties of 5-[(1R)-2-[(Z)-1-amino-2-(methylamino)ethenyl]cyclopropyl]-1-[3-[3-[(5-ethyl-2,2-dimethyl-3,5-dihydro-1,4-benzoxazepin-4-yl)methyl]phenyl]phenyl]pyrazole-4-carboxylic acid?
5-[(1R)-2-[(Z)-1-amino-2-(methylamino)ethenyl]cyclopropyl]-1-[3-[3-[(5-ethyl-2,2-dimethyl-3,5-dihydro-1,4-benzoxazepin-4-yl)methyl]phenyl]phenyl]pyrazole-4-carboxylic acid has a molecular weight of 591.76 g/mol, XLogP of 6.48, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1R)-2-[(Z)-1-amino-2-(methylamino)ethenyl]cyclopropyl]-1-[3-[3-[(5-ethyl-2,2-dimethyl-3,5-dihydro-1,4-benzoxazepin-4-yl)methyl]phenyl]phenyl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 129025289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).