(3S)-2-acetyl-3-[[(1S,5R)-7-chloro-1-(2,2-dimethylpropyl)-5-naphthalen-1-yl-2-oxo-5H-4,1-benzoxazepin-1-ium-1-yl]amino]-4-methoxy-4-oxobutanoic acid

C31H34ClN2O7+ — CID 67661768

IUPAC(3S)-2-acetyl-3-[[(1S,5R)-7-chloro-1-(2,2-dimethylpropyl)-5-naphthalen-1-yl-2-oxo-5H-4,1-benzoxazepin-1-ium-1-yl]amino]-4-methoxy-4-oxobutanoic acid
SMILESCOC(=O)[C@@H](N[N@+]1(CC(C)(C)C)C(=O)CO[C@H](c2cccc3ccccc23)c2cc(Cl)ccc21)C(C(C)=O)C(=O)O
InChIInChI=1S/C31H33ClN2O7/c1-18(35)26(29(37)38)27(30(39)40-5)33-34(17-31(2,3)4)24-14-13-20(32)15-23(24)28(41-16-25(34)36)22-12-8-10-19-9-6-7-11-21(19)22/h6-15,26-28,33H,16-17H2,1-5H3/p+1/t26?,27-,28+,34-/m0/s1
InChIKeyUZMBTCKNEBQIJL-WRKUHSBJSA-O
MW582.07 g/mol
LogP4.83
Rot. Bonds8

About (3S)-2-acetyl-3-[[(1S,5R)-7-chloro-1-(2,2-dimethylpropyl)-5-naphthalen-1-yl-2-oxo-5H-4,1-benzoxazepin-1-ium-1-yl]amino]-4-methoxy-4-oxobutanoic acid

(3S)-2-acetyl-3-[[(1S,5R)-7-chloro-1-(2,2-dimethylpropyl)-5-naphthalen-1-yl-2-oxo-5H-4,1-benzoxazepin-1-ium-1-yl]amino]-4-methoxy-4-oxobutanoic acid (PubChem CID 67661768) has the molecular formula C31H34ClN2O7+ and a molecular weight of 582.07 g/mol. Its IUPAC name is (3S)-2-acetyl-3-[[(1S,5R)-7-chloro-1-(2,2-dimethylpropyl)-5-naphthalen-1-yl-2-oxo-5H-4,1-benzoxazepin-1-ium-1-yl]amino]-4-methoxy-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-2-acetyl-3-[[(1S,5R)-7-chloro-1-(2,2-dimethylpropyl)-5-naphthalen-1-yl-2-oxo-5H-4,1-benzoxazepin-1-ium-1-yl]amino]-4-methoxy-4-oxobutanoic acid
PubChem CID67661768
Molecular FormulaC31H34ClN2O7+
Molecular Weight582.07 g/mol
Exact Mass581.20
IUPAC Name(3S)-2-acetyl-3-[[(1S,5R)-7-chloro-1-(2,2-dimethylpropyl)-5-naphthalen-1-yl-2-oxo-5H-4,1-benzoxazepin-1-ium-1-yl]amino]-4-methoxy-4-oxobutanoic acid
SMILESCOC(=O)[C@@H](N[N@+]1(CC(C)(C)C)C(=O)CO[C@H](c2cccc3ccccc23)c2cc(Cl)ccc21)C(C(C)=O)C(=O)O
InChIInChI=1S/C31H33ClN2O7/c1-18(35)26(29(37)38)27(30(39)40-5)33-34(17-31(2,3)4)24-14-13-20(32)15-23(24)28(41-16-25(34)36)22-12-8-10-19-9-6-7-11-21(19)22/h6-15,26-28,33H,16-17H2,1-5H3/p+1/t26?,27-,28+,34-/m0/s1
InChIKeyUZMBTCKNEBQIJL-WRKUHSBJSA-O
XLogP4.83
TPSA119.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.07
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-2-acetyl-3-[[(1S,5R)-7-chloro-1-(2,2-dimethylpropyl)-5-naphthalen-1-yl-2-oxo-5H-4,1-benzoxazepin-1-ium-1-yl]amino]-4-methoxy-4-oxobutanoic acid?
The IUPAC name of (3S)-2-acetyl-3-[[(1S,5R)-7-chloro-1-(2,2-dimethylpropyl)-5-naphthalen-1-yl-2-oxo-5H-4,1-benzoxazepin-1-ium-1-yl]amino]-4-methoxy-4-oxobutanoic acid (CID 67661768) is (3S)-2-acetyl-3-[[(1S,5R)-7-chloro-1-(2,2-dimethylpropyl)-5-naphthalen-1-yl-2-oxo-5H-4,1-benzoxazepin-1-ium-1-yl]amino]-4-methoxy-4-oxobutanoic acid.
What is the SMILES notation for (3S)-2-acetyl-3-[[(1S,5R)-7-chloro-1-(2,2-dimethylpropyl)-5-naphthalen-1-yl-2-oxo-5H-4,1-benzoxazepin-1-ium-1-yl]amino]-4-methoxy-4-oxobutanoic acid?
The canonical SMILES for (3S)-2-acetyl-3-[[(1S,5R)-7-chloro-1-(2,2-dimethylpropyl)-5-naphthalen-1-yl-2-oxo-5H-4,1-benzoxazepin-1-ium-1-yl]amino]-4-methoxy-4-oxobutanoic acid is COC(=O)[C@@H](N[N@+]1(CC(C)(C)C)C(=O)CO[C@H](c2cccc3ccccc23)c2cc(Cl)ccc21)C(C(C)=O)C(=O)O.
What is the InChIKey of (3S)-2-acetyl-3-[[(1S,5R)-7-chloro-1-(2,2-dimethylpropyl)-5-naphthalen-1-yl-2-oxo-5H-4,1-benzoxazepin-1-ium-1-yl]amino]-4-methoxy-4-oxobutanoic acid?
The InChIKey is UZMBTCKNEBQIJL-WRKUHSBJSA-O. The full InChI is InChI=1S/C31H33ClN2O7/c1-18(35)26(29(37)38)27(30(39)40-5)33-34(17-31(2,3)4)24-14-13-20(32)15-23(24)28(41-16-25(34)36)22-12-8-10-19-9-6-7-11-21(19)22/h6-15,26-28,33H,16-17H2,1-5H3/p+1/t26?,27-,28+,34-/m0/s1.
What are the key properties of (3S)-2-acetyl-3-[[(1S,5R)-7-chloro-1-(2,2-dimethylpropyl)-5-naphthalen-1-yl-2-oxo-5H-4,1-benzoxazepin-1-ium-1-yl]amino]-4-methoxy-4-oxobutanoic acid?
(3S)-2-acetyl-3-[[(1S,5R)-7-chloro-1-(2,2-dimethylpropyl)-5-naphthalen-1-yl-2-oxo-5H-4,1-benzoxazepin-1-ium-1-yl]amino]-4-methoxy-4-oxobutanoic acid has a molecular weight of 582.07 g/mol, XLogP of 4.83, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-acetyl-3-[[(1S,5R)-7-chloro-1-(2,2-dimethylpropyl)-5-naphthalen-1-yl-2-oxo-5H-4,1-benzoxazepin-1-ium-1-yl]amino]-4-methoxy-4-oxobutanoic acid is sourced from PubChem (CID 67661768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).